4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline

C21H27Cl3N2 — CID 87073533

IUPAC4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline
SMILESCc1c(N)c(C(C)C)cc(Cc2c(Cl)c(C)c(N)c(C(C)C)c2Cl)c1Cl
InChIInChI=1S/C21H27Cl3N2/c1-9(2)14-7-13(17(22)11(5)20(14)25)8-15-18(23)12(6)21(26)16(10(3)4)19(15)24/h7,9-10H,8,25-26H2,1-6H3
InChIKeyLIXLECYQADCUGC-UHFFFAOYSA-N
MW413.82 g/mol
LogP7.27
Rot. Bonds4

About 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline

4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline (PubChem CID 87073533) has the molecular formula C21H27Cl3N2 and a molecular weight of 413.82 g/mol. Its IUPAC name is 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline.

Molecular Properties

Compound Name4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline
PubChem CID87073533
Molecular FormulaC21H27Cl3N2
Molecular Weight413.82 g/mol
Exact Mass412.12
IUPAC Name4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline
SMILESCc1c(N)c(C(C)C)cc(Cc2c(Cl)c(C)c(N)c(C(C)C)c2Cl)c1Cl
InChIInChI=1S/C21H27Cl3N2/c1-9(2)14-7-13(17(22)11(5)20(14)25)8-15-18(23)12(6)21(26)16(10(3)4)19(15)24/h7,9-10H,8,25-26H2,1-6H3
InChIKeyLIXLECYQADCUGC-UHFFFAOYSA-N
XLogP7.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline?
The IUPAC name of 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline (CID 87073533) is 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline.
What is the SMILES notation for 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline?
The canonical SMILES for 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline is Cc1c(N)c(C(C)C)cc(Cc2c(Cl)c(C)c(N)c(C(C)C)c2Cl)c1Cl.
What is the InChIKey of 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline?
The InChIKey is LIXLECYQADCUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl3N2/c1-9(2)14-7-13(17(22)11(5)20(14)25)8-15-18(23)12(6)21(26)16(10(3)4)19(15)24/h7,9-10H,8,25-26H2,1-6H3.
What are the key properties of 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline?
4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline has a molecular weight of 413.82 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-chloro-3-methyl-5-propan-2-ylphenyl)methyl]-3,5-dichloro-2-methyl-6-propan-2-ylaniline is sourced from PubChem (CID 87073533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).