N-[4-(4-aminophenyl)butyl]-3-methylaniline

C17H22N2 — CID 94271013

IUPACN-[4-(4-aminophenyl)butyl]-3-methylaniline
SMILESCc1cccc(NCCCCc2ccc(N)cc2)c1
InChIInChI=1S/C17H22N2/c1-14-5-4-7-17(13-14)19-12-3-2-6-15-8-10-16(18)11-9-15/h4-5,7-11,13,19H,2-3,6,12,18H2,1H3
InChIKeyGXIJCIFWDBZACV-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.01
Rot. Bonds6

About N-[4-(4-aminophenyl)butyl]-3-methylaniline

N-[4-(4-aminophenyl)butyl]-3-methylaniline (PubChem CID 94271013) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)butyl]-3-methylaniline.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)butyl]-3-methylaniline
PubChem CID94271013
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC NameN-[4-(4-aminophenyl)butyl]-3-methylaniline
SMILESCc1cccc(NCCCCc2ccc(N)cc2)c1
InChIInChI=1S/C17H22N2/c1-14-5-4-7-17(13-14)19-12-3-2-6-15-8-10-16(18)11-9-15/h4-5,7-11,13,19H,2-3,6,12,18H2,1H3
InChIKeyGXIJCIFWDBZACV-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
3-N-(5-phenylpentyl)benzene-1,3-diamine
CID 59708329
N-[2-(4-fluorophenyl)ethyl]-3-methylaniline
CID 57041855
N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
3-fluoro-5-methyl-N-(4-phenylbutyl)aniline
CID 114333431
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
3-methyl-N-[(4-propylphenyl)methyl]aniline
CID 94687555

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)butyl]-3-methylaniline?
The IUPAC name of N-[4-(4-aminophenyl)butyl]-3-methylaniline (CID 94271013) is N-[4-(4-aminophenyl)butyl]-3-methylaniline.
What is the SMILES notation for N-[4-(4-aminophenyl)butyl]-3-methylaniline?
The canonical SMILES for N-[4-(4-aminophenyl)butyl]-3-methylaniline is Cc1cccc(NCCCCc2ccc(N)cc2)c1.
What is the InChIKey of N-[4-(4-aminophenyl)butyl]-3-methylaniline?
The InChIKey is GXIJCIFWDBZACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-14-5-4-7-17(13-14)19-12-3-2-6-15-8-10-16(18)11-9-15/h4-5,7-11,13,19H,2-3,6,12,18H2,1H3.
What are the key properties of N-[4-(4-aminophenyl)butyl]-3-methylaniline?
N-[4-(4-aminophenyl)butyl]-3-methylaniline has a molecular weight of 254.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)butyl]-3-methylaniline is sourced from PubChem (CID 94271013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).