4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline

C18H20ClNO — CID 43632094

IUPAC4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline
SMILESCOc1cc(Cl)c(C)cc1NC1CC(c2ccccc2)C1
InChIInChI=1S/C18H20ClNO/c1-12-8-17(18(21-2)11-16(12)19)20-15-9-14(10-15)13-6-4-3-5-7-13/h3-8,11,14-15,20H,9-10H2,1-2H3
InChIKeyCBSMVAYKIQQZMI-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.02
Rot. Bonds4

About 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline

4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline (PubChem CID 43632094) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline.

Molecular Properties

Compound Name4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline
PubChem CID43632094
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline
SMILESCOc1cc(Cl)c(C)cc1NC1CC(c2ccccc2)C1
InChIInChI=1S/C18H20ClNO/c1-12-8-17(18(21-2)11-16(12)19)20-15-9-14(10-15)13-6-4-3-5-7-13/h3-8,11,14-15,20H,9-10H2,1-2H3
InChIKeyCBSMVAYKIQQZMI-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-cyclopentyl-2-methoxy-5-methylaniline
CID 30050493
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106657991
2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
CID 104726394
4-chloro-N-(4-ethylcyclohexyl)-2-methoxy-5-methylaniline
CID 29287778
N-(4-chloro-2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43102702
2-chloro-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43633569
4-chloro-N-(2,6-dimethylcyclohexyl)-2-methoxy-5-methylaniline
CID 43106401
4-methyl-N-(3-phenylcyclobutyl)pyridin-3-amine
CID 63329771
2,4-dichloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633015
4-methyl-3-[(3-phenylcyclobutyl)amino]benzonitrile
CID 62105024
2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43733805
2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 103478343

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline?
The IUPAC name of 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline (CID 43632094) is 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline.
What is the SMILES notation for 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline?
The canonical SMILES for 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline is COc1cc(Cl)c(C)cc1NC1CC(c2ccccc2)C1.
What is the InChIKey of 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline?
The InChIKey is CBSMVAYKIQQZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12-8-17(18(21-2)11-16(12)19)20-15-9-14(10-15)13-6-4-3-5-7-13/h3-8,11,14-15,20H,9-10H2,1-2H3.
What are the key properties of 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline?
4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline has a molecular weight of 301.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline is sourced from PubChem (CID 43632094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).