(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride

C9H13BrCl2N2 — CID 171223288

IUPAC(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1cc(Cl)ccc1Br
InChIInChI=1S/C9H12BrClN2.ClH/c10-8-2-1-6(11)5-7(8)9(13)3-4-12;/h1-2,5,9H,3-4,12-13H2;1H/t9-;/m0./s1
InChIKeyJEKGJIQUCRTRCU-FVGYRXGTSA-N
MW300.03 g/mol
LogP2.87
Rot. Bonds3

About (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride

(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171223288) has the molecular formula C9H13BrCl2N2 and a molecular weight of 300.03 g/mol. Its IUPAC name is (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
PubChem CID171223288
Molecular FormulaC9H13BrCl2N2
Molecular Weight300.03 g/mol
Exact Mass297.96
IUPAC Name(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1cc(Cl)ccc1Br
InChIInChI=1S/C9H12BrClN2.ClH/c10-8-2-1-6(11)5-7(8)9(13)3-4-12;/h1-2,5,9H,3-4,12-13H2;1H/t9-;/m0./s1
InChIKeyJEKGJIQUCRTRCU-FVGYRXGTSA-N
XLogP2.87
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329
(2S)-2-amino-2-(2-bromo-5-chlorophenyl)ethanol;hydrochloride
CID 171203752
(1R)-1-(2,5-dichlorophenyl)propane-1,3-diamine
CID 131122702
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1R)-1-(2-bromo-5-chlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 131294993
(1R)-1-(2,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171212529
(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
1-(2-bromo-5-chlorophenyl)-3-thiophen-3-ylpropan-1-amine
CID 114027060
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
(1R)-1-(2,5-dichlorophenyl)pentane-1,5-diamine
CID 171202730
(1R)-1-(2,5-dichlorophenyl)-3-fluoropropan-1-amine
CID 131460461

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride (CID 171223288) is (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1cc(Cl)ccc1Br.
What is the InChIKey of (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is JEKGJIQUCRTRCU-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H12BrClN2.ClH/c10-8-2-1-6(11)5-7(8)9(13)3-4-12;/h1-2,5,9H,3-4,12-13H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 300.03 g/mol, XLogP of 2.87, 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-5-chlorophenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171223288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).