(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride

C10H15BrCl2N2 — CID 171223334

IUPAC(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H14BrClN2.ClH/c11-9-6-7(12)3-4-8(9)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m0./s1
InChIKeySLQOUVMJBYJNMK-PPHPATTJSA-N
MW314.05 g/mol
LogP3.26
Rot. Bonds4

About (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171223334) has the molecular formula C10H15BrCl2N2 and a molecular weight of 314.05 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
PubChem CID171223334
Molecular FormulaC10H15BrCl2N2
Molecular Weight314.05 g/mol
Exact Mass311.98
IUPAC Name(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H14BrClN2.ClH/c11-9-6-7(12)3-4-8(9)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m0./s1
InChIKeySLQOUVMJBYJNMK-PPHPATTJSA-N
XLogP3.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.05
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
1-(2-bromo-4-chlorophenyl)octan-1-amine
CID 107992453
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027
(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220750
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288
(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313001
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171223347
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride (CID 171223334) is (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc(Cl)cc1Br.
What is the InChIKey of (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is SLQOUVMJBYJNMK-PPHPATTJSA-N. The full InChI is InChI=1S/C10H14BrClN2.ClH/c11-9-6-7(12)3-4-8(9)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 314.05 g/mol, XLogP of 3.26, 4 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-chlorophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171223334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).