2-chloro-5-methoxy-N-(3-phenylbutyl)aniline

C17H20ClNO — CID 63453629

IUPAC2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
SMILESCOc1ccc(Cl)c(NCCC(C)c2ccccc2)c1
InChIInChI=1S/C17H20ClNO/c1-13(14-6-4-3-5-7-14)10-11-19-17-12-15(20-2)8-9-16(17)18/h3-9,12-13,19H,10-11H2,1-2H3
InChIKeyINEMFPJNJAOLLT-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.95
Rot. Bonds6

About 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline

2-chloro-5-methoxy-N-(3-phenylbutyl)aniline (PubChem CID 63453629) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
PubChem CID63453629
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
SMILESCOc1ccc(Cl)c(NCCC(C)c2ccccc2)c1
InChIInChI=1S/C17H20ClNO/c1-13(14-6-4-3-5-7-14)10-11-19-17-12-15(20-2)8-9-16(17)18/h3-9,12-13,19H,10-11H2,1-2H3
InChIKeyINEMFPJNJAOLLT-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-N-(3-phenylbutyl)aniline
CID 15317290
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
2-chloro-5-methoxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112588961
2,6-dichloro-4-(3-phenylbutylamino)phenol
CID 107679289
N-but-3-ynyl-2-chloro-5-methoxyaniline
CID 63655270
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339525
4-bromo-2,6-dichloro-N-(3-phenylbutyl)aniline
CID 63425134
2-chloro-5-methoxy-N-(3-phenylprop-2-enyl)aniline
CID 76997582
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
5-(2-chloro-5-methoxyanilino)pentanamide
CID 114281598
2-(2-chloro-5-methoxyanilino)-N-phenylacetamide
CID 47408313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline?
The IUPAC name of 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline (CID 63453629) is 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline.
What is the SMILES notation for 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline?
The canonical SMILES for 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline is COc1ccc(Cl)c(NCCC(C)c2ccccc2)c1.
What is the InChIKey of 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline?
The InChIKey is INEMFPJNJAOLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(14-6-4-3-5-7-14)10-11-19-17-12-15(20-2)8-9-16(17)18/h3-9,12-13,19H,10-11H2,1-2H3.
What are the key properties of 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline?
2-chloro-5-methoxy-N-(3-phenylbutyl)aniline has a molecular weight of 289.81 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-N-(3-phenylbutyl)aniline is sourced from PubChem (CID 63453629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).