4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine

C16H19BrN2 — CID 55139207

IUPAC4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
SMILESCC(CCNc1ccc(Br)cc1N)c1ccccc1
InChIInChI=1S/C16H19BrN2/c1-12(13-5-3-2-4-6-13)9-10-19-16-8-7-14(17)11-15(16)18/h2-8,11-12,19H,9-10,18H2,1H3
InChIKeyNQIBMNIEVINNQW-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.64
Rot. Bonds5

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

4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine (PubChem CID 55139207) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
PubChem CID55139207
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
SMILESCC(CCNc1ccc(Br)cc1N)c1ccccc1
InChIInChI=1S/C16H19BrN2/c1-12(13-5-3-2-4-6-13)9-10-19-16-8-7-14(17)11-15(16)18/h2-8,11-12,19H,9-10,18H2,1H3
InChIKeyNQIBMNIEVINNQW-UHFFFAOYSA-N
XLogP4.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.64
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

4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 62988549
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
2-(2-amino-4-bromoanilino)-1-phenylethanol
CID 43498872
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
4-N-(3-phenylbutyl)benzene-1,2,4-triamine
CID 106750765
4-bromo-2,6-dichloro-N-(3-phenylbutyl)aniline
CID 63425134
3-bromo-2-methyl-N-(3-phenylbutyl)aniline
CID 107630204
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine
CID 62986800
4-fluoro-1-N-(2-phenylpropyl)benzene-1,2-diamine
CID 104591215
4-(2-amino-5-bromoanilino)butan-2-ol
CID 65342417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine (CID 55139207) is 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine is CC(CCNc1ccc(Br)cc1N)c1ccccc1.
What is the InChIKey of 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine?
The InChIKey is NQIBMNIEVINNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-12(13-5-3-2-4-6-13)9-10-19-16-8-7-14(17)11-15(16)18/h2-8,11-12,19H,9-10,18H2,1H3.
What are the key properties of 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine?
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine has a molecular weight of 319.25 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 55139207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).