4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine

C12H19BrN2 — CID 43570912

IUPAC4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
SMILESCCC(CC)N(C)c1ccc(Br)cc1N
InChIInChI=1S/C12H19BrN2/c1-4-10(5-2)15(3)12-7-6-9(13)8-11(12)14/h6-8,10H,4-5,14H2,1-3H3
InChIKeyQSSJYLDTEGDBOL-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.66
Rot. Bonds4

About 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine

4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine (PubChem CID 43570912) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
PubChem CID43570912
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
SMILESCCC(CC)N(C)c1ccc(Br)cc1N
InChIInChI=1S/C12H19BrN2/c1-4-10(5-2)15(3)12-7-6-9(13)8-11(12)14/h6-8,10H,4-5,14H2,1-3H3
InChIKeyQSSJYLDTEGDBOL-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.66
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

2-(2-aminoethyl)-4-bromo-N-methyl-N-pentan-3-ylaniline
CID 114061936
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
1-[5-bromo-2-[methyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967354
4-bromo-1-N-(1-cyclopropylethyl)-1-N-methylbenzene-1,2-diamine
CID 43568860
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 82971800
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660582
5-bromo-N-methyl-N-pentan-3-yl-2-(propylaminomethyl)aniline
CID 43571422
2-(2-amino-4-bromo-N-methylanilino)-5-oxopentanoic acid
CID 175879993
4-bromo-1-N-(cyclopropylmethyl)-1-N-methylbenzene-1,2-diamine
CID 60985000
2-(aminomethyl)-4-bromo-N-butan-2-yl-N-methylaniline
CID 114889459

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine (CID 43570912) is 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine is CCC(CC)N(C)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine?
The InChIKey is QSSJYLDTEGDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-4-10(5-2)15(3)12-7-6-9(13)8-11(12)14/h6-8,10H,4-5,14H2,1-3H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine has a molecular weight of 271.20 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine is sourced from PubChem (CID 43570912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).