(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride

C10H16BrClN2 — CID 171221661

IUPAC(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
SMILESCc1ccc([C@@H](N)CCN)c(Br)c1.Cl
InChIInChI=1S/C10H15BrN2.ClH/c1-7-2-3-8(9(11)6-7)10(13)4-5-12;/h2-3,6,10H,4-5,12-13H2,1H3;1H/t10-;/m0./s1
InChIKeyZUWMNJAFFZWXGE-PPHPATTJSA-N
MW279.61 g/mol
LogP2.53
Rot. Bonds3

About (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride

(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171221661) has the molecular formula C10H16BrClN2 and a molecular weight of 279.61 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
PubChem CID171221661
Molecular FormulaC10H16BrClN2
Molecular Weight279.61 g/mol
Exact Mass278.02
IUPAC Name(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
SMILESCc1ccc([C@@H](N)CCN)c(Br)c1.Cl
InChIInChI=1S/C10H15BrN2.ClH/c1-7-2-3-8(9(11)6-7)10(13)4-5-12;/h2-3,6,10H,4-5,12-13H2,1H3;1H/t10-;/m0./s1
InChIKeyZUWMNJAFFZWXGE-PPHPATTJSA-N
XLogP2.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
1-(2-bromo-4-methylphenyl)-4,4-dimethylpentan-1-amine
CID 115850161
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
CID 104987112
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171240370

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride (CID 171221661) is (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride is Cc1ccc([C@@H](N)CCN)c(Br)c1.Cl.
What is the InChIKey of (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is ZUWMNJAFFZWXGE-PPHPATTJSA-N. The full InChI is InChI=1S/C10H15BrN2.ClH/c1-7-2-3-8(9(11)6-7)10(13)4-5-12;/h2-3,6,10H,4-5,12-13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 279.61 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171221661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).