2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine

C17H21ClN2 — CID 115554911

IUPAC2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCC(C)c1ccccc1
InChIInChI=1S/C17H21ClN2/c1-12(14-6-4-3-5-7-14)8-9-20-17-11-15(18)16(19)10-13(17)2/h3-7,10-12,20H,8-9,19H2,1-2H3
InChIKeyYRPGGFBKWNZTKL-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.84
Rot. Bonds5

About 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine

2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine (PubChem CID 115554911) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
PubChem CID115554911
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCC(C)c1ccccc1
InChIInChI=1S/C17H21ClN2/c1-12(14-6-4-3-5-7-14)8-9-20-17-11-15(18)16(19)10-13(17)2/h3-7,10-12,20H,8-9,19H2,1-2H3
InChIKeyYRPGGFBKWNZTKL-UHFFFAOYSA-N
XLogP4.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 62988549
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 55139207
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2,5-difluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 103584755
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
2-chloro-4-N-[2-(2-fluorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554439
2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
CID 63453629
2,6-dichloro-4-(3-phenylbutylamino)phenol
CID 107679289
4-N-(3-phenylbutyl)benzene-1,2,4-triamine
CID 106750765
2-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 106259814
4-bromo-2,6-dichloro-N-(3-phenylbutyl)aniline
CID 63425134

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine (CID 115554911) is 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCCC(C)c1ccccc1.
What is the InChIKey of 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine?
The InChIKey is YRPGGFBKWNZTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-12(14-6-4-3-5-7-14)8-9-20-17-11-15(18)16(19)10-13(17)2/h3-7,10-12,20H,8-9,19H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine?
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine has a molecular weight of 288.82 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine is sourced from PubChem (CID 115554911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).