3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline

C17H20ClNO — CID 79007273

IUPAC3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-3-14(11-13-7-5-4-6-8-13)19-15-9-10-17(20-2)16(18)12-15/h4-10,12,14,19H,3,11H2,1-2H3
InChIKeyJZBLZHGMTSSRBT-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.78
Rot. Bonds6

About 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline

3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline (PubChem CID 79007273) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline
PubChem CID79007273
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-3-14(11-13-7-5-4-6-8-13)19-15-9-10-17(20-2)16(18)12-15/h4-10,12,14,19H,3,11H2,1-2H3
InChIKeyJZBLZHGMTSSRBT-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-(1-phenylbutan-2-yl)aniline
CID 79007274
2,4-dimethoxy-N-(1-phenylbutan-2-yl)aniline
CID 79008614
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
3-chloro-N-[1-(3,4-dichlorophenyl)propyl]-4-methoxyaniline
CID 43758094
N-(3-chloro-4-methoxyphenyl)-1-phenylmethanesulfonamide
CID 6468600
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
3-fluoro-N-(1-phenylbutan-2-yl)aniline
CID 79007275
2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline
CID 104726531
4-tert-butyl-N-(1-phenylbutan-2-yl)aniline
CID 79008661
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
CID 79007429

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline?
The IUPAC name of 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline (CID 79007273) is 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline is CCC(Cc1ccccc1)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline?
The InChIKey is JZBLZHGMTSSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-14(11-13-7-5-4-6-8-13)19-15-9-10-17(20-2)16(18)12-15/h4-10,12,14,19H,3,11H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline?
3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline has a molecular weight of 289.81 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline is sourced from PubChem (CID 79007273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).