3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine

C15H17BrN2 — CID 117041027

IUPAC3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
SMILESCN(CCc1cccc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C15H17BrN2/c1-18(15-7-3-6-14(17)11-15)9-8-12-4-2-5-13(16)10-12/h2-7,10-11H,8-9,17H2,1H3
InChIKeyNBMQBJPMARKFSV-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.71
Rot. Bonds4

About 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine

3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine (PubChem CID 117041027) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
PubChem CID117041027
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
SMILESCN(CCc1cccc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C15H17BrN2/c1-18(15-7-3-6-14(17)11-15)9-8-12-4-2-5-13(16)10-12/h2-7,10-11H,8-9,17H2,1H3
InChIKeyNBMQBJPMARKFSV-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894
3-[2-(dimethylamino)ethyl]aniline
CID 28720801
3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine
CID 117041004
4-N-methyl-4-N-[2-(3-methylphenyl)ethyl]benzene-1,4-diamine
CID 117041336
3-bromo-N-(2-chloroethyl)-N-methylaniline
CID 82119005
1-(3-bromophenyl)-N'-[2-(3-bromophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 174586130
3-[2-[methyl(2-methylpropyl)amino]ethyl]aniline
CID 65350312
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
N-[2-(3-bromophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202853
4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol
CID 117039318
N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine
CID 112823297
4-N-[2-(3-methoxyphenyl)ethyl]-4-N-methylbenzene-1,4-diamine
CID 117041341

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine (CID 117041027) is 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine is CN(CCc1cccc(Br)c1)c1cccc(N)c1.
What is the InChIKey of 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
The InChIKey is NBMQBJPMARKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c1-18(15-7-3-6-14(17)11-15)9-8-12-4-2-5-13(16)10-12/h2-7,10-11H,8-9,17H2,1H3.
What are the key properties of 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine has a molecular weight of 305.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 117041027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).