2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine — IUPAC name, SMILES, InChIKey & properties

Name: 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine

2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine (PubChem CID 159285035) has the molecular formula C78H98Cl2F3N7O2 and a molecular weight of 1293.59 g/mol. Its IUPAC name is 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine.

Molecular Properties

Compound Name	2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine
PubChem CID	159285035
Molecular Formula	C78H98Cl2F3N7O2
Molecular Weight	1293.59 g/mol
Exact Mass	1291.71
IUPAC Name	2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine
SMILES	COc1ccc(C)cc1.COc1cccc(C)c1.Cc1c(F)cccc1CN.Cc1ccc(CN)cc1.Cc1ccc(Cl)c(N)c1.Cc1ccc(F)cc1CN.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1CN.Cc1ccccc1CN
InChI	InChI=1S/3C8H10FN.3C8H11N.2C8H10O.C7H8ClN.C7H7Cl/c1-6-2-3-8(9)4-7(6)5-10;1-6-7(5-10)3-2-4-8(6)9;1-6-3-2-4-8(9)7(6)5-10;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6/h32-4H,5,10H2,1H3;32-5H,6,9H2,1H3;2*3-6H,1-2H3;2-4H,9H2,1H3;2-5H,1H3
InChIKey	KZKDKGAAGYGLMW-UHFFFAOYSA-N
XLogP	18.03
TPSA	200.60 Å²
H-Bond Donors	7
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.59
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine?

The IUPAC name of 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine (CID 159285035) is 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine.

What is the SMILES notation for 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine?

The canonical SMILES for 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine is COc1ccc(C)cc1.COc1cccc(C)c1.Cc1c(F)cccc1CN.Cc1ccc(CN)cc1.Cc1ccc(Cl)c(N)c1.Cc1ccc(F)cc1CN.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1CN.Cc1ccccc1CN.

What is the InChIKey of 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine?

The InChIKey is KZKDKGAAGYGLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H10FN.3C8H11N.2C8H10O.C7H8ClN.C7H7Cl/c1-6-2-3-8(9)4-7(6)5-10;1-6-7(5-10)3-2-4-8(6)9;1-6-3-2-4-8(9)7(6)5-10;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6/h3*2-4H,5,10H2,1H3;3*2-5H,6,9H2,1H3;2*3-6H,1-2H3;2-4H,9H2,1H3;2-5H,1H3.

What are the key properties of 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine?

Where does this data come from?

All data for 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine is sourced from PubChem (CID 159285035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).