4-N-(3-phenylbutyl)benzene-1,2,4-triamine

C16H21N3 — CID 106750765

IUPAC4-N-(3-phenylbutyl)benzene-1,2,4-triamine
SMILESCC(CCNc1ccc(N)c(N)c1)c1ccccc1
InChIInChI=1S/C16H21N3/c1-12(13-5-3-2-4-6-13)9-10-19-14-7-8-15(17)16(18)11-14/h2-8,11-12,19H,9-10,17-18H2,1H3
InChIKeyAWSRGTOSYXQVOV-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.46
Rot. Bonds5

About 4-N-(3-phenylbutyl)benzene-1,2,4-triamine

4-N-(3-phenylbutyl)benzene-1,2,4-triamine (PubChem CID 106750765) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-N-(3-phenylbutyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-(3-phenylbutyl)benzene-1,2,4-triamine
PubChem CID106750765
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name4-N-(3-phenylbutyl)benzene-1,2,4-triamine
SMILESCC(CCNc1ccc(N)c(N)c1)c1ccccc1
InChIInChI=1S/C16H21N3/c1-12(13-5-3-2-4-6-13)9-10-19-14-7-8-15(17)16(18)11-14/h2-8,11-12,19H,9-10,17-18H2,1H3
InChIKeyAWSRGTOSYXQVOV-UHFFFAOYSA-N
XLogP3.46
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 63422940
2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine
CID 62986800
4-methoxy-N-(3-phenylbutyl)aniline
CID 15317290
4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 62988549
2,6-dichloro-4-(3-phenylbutylamino)phenol
CID 107679289
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 55139207
6-chloro-2-N-(3-phenylbutyl)pyridine-2,3-diamine
CID 115474112
2,5-difluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 103584755
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline
CID 99840692
3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104591278
4-N-(2-phenoxyethyl)benzene-1,2,4-triamine
CID 106750634

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-phenylbutyl)benzene-1,2,4-triamine?
The IUPAC name of 4-N-(3-phenylbutyl)benzene-1,2,4-triamine (CID 106750765) is 4-N-(3-phenylbutyl)benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-(3-phenylbutyl)benzene-1,2,4-triamine?
The canonical SMILES for 4-N-(3-phenylbutyl)benzene-1,2,4-triamine is CC(CCNc1ccc(N)c(N)c1)c1ccccc1.
What is the InChIKey of 4-N-(3-phenylbutyl)benzene-1,2,4-triamine?
The InChIKey is AWSRGTOSYXQVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12(13-5-3-2-4-6-13)9-10-19-14-7-8-15(17)16(18)11-14/h2-8,11-12,19H,9-10,17-18H2,1H3.
What are the key properties of 4-N-(3-phenylbutyl)benzene-1,2,4-triamine?
4-N-(3-phenylbutyl)benzene-1,2,4-triamine has a molecular weight of 255.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-phenylbutyl)benzene-1,2,4-triamine is sourced from PubChem (CID 106750765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).