(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride

C12H20BrClN2 — CID 171202119

IUPAC(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CCCCN)c(Br)c1.Cl
InChIInChI=1S/C12H19BrN2.ClH/c1-9-5-6-10(11(13)8-9)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1
InChIKeyIVNDETBUMGBGGC-UTONKHPSSA-N
MW307.66 g/mol
LogP3.31
Rot. Bonds5

About (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride

(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171202119) has the molecular formula C12H20BrClN2 and a molecular weight of 307.66 g/mol. Its IUPAC name is (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171202119
Molecular FormulaC12H20BrClN2
Molecular Weight307.66 g/mol
Exact Mass306.05
IUPAC Name(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1ccc([C@H](N)CCCCN)c(Br)c1.Cl
InChIInChI=1S/C12H19BrN2.ClH/c1-9-5-6-10(11(13)8-9)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1
InChIKeyIVNDETBUMGBGGC-UTONKHPSSA-N
XLogP3.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
(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)hex-5-en-1-amine
CID 104987112
1-(2-bromo-4-methylphenyl)-4,4-dimethylpentan-1-amine
CID 115850161
2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
CID 171202303
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220750
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride (CID 171202119) is (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride is Cc1ccc([C@H](N)CCCCN)c(Br)c1.Cl.
What is the InChIKey of (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is IVNDETBUMGBGGC-UTONKHPSSA-N. The full InChI is InChI=1S/C12H19BrN2.ClH/c1-9-5-6-10(11(13)8-9)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride?
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 307.66 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171202119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).