3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline

C16H18ClNO2 — CID 54798696

IUPAC3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
SMILESCOc1ccc(NCC(C)Oc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO2/c1-12(20-14-6-4-3-5-7-14)11-18-13-8-9-16(19-2)15(17)10-13/h3-10,12,18H,11H2,1-2H3
InChIKeyVIWHMMUKEDHVDB-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.23
Rot. Bonds6

About 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline

3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline (PubChem CID 54798696) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
PubChem CID54798696
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
SMILESCOc1ccc(NCC(C)Oc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO2/c1-12(20-14-6-4-3-5-7-14)11-18-13-8-9-16(19-2)15(17)10-13/h3-10,12,18H,11H2,1-2H3
InChIKeyVIWHMMUKEDHVDB-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
CID 114270442
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
N-[2-(4-chlorophenoxy)propyl]-3-methoxyaniline
CID 54797523
1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 83960372
N-[2-(4-methoxyphenoxy)propyl]-3-phenylmethoxyaniline
CID 54801327
4-butan-2-yloxy-N-(3-chloro-4-methoxyphenyl)benzamide
CID 17141302
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol
CID 60897079
3,4-dimethyl-N-[2-(4-methylphenoxy)propyl]aniline
CID 46736318
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline?
The IUPAC name of 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline (CID 54798696) is 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline is COc1ccc(NCC(C)Oc2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline?
The InChIKey is VIWHMMUKEDHVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12(20-14-6-4-3-5-7-14)11-18-13-8-9-16(19-2)15(17)10-13/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline?
3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline has a molecular weight of 291.78 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline is sourced from PubChem (CID 54798696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).