(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride

C9H13Cl3N2 — CID 171220884

IUPAC(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H12Cl2N2.ClH/c10-7-2-1-6(5-8(7)11)9(13)3-4-12;/h1-2,5,9H,3-4,12-13H2;1H/t9-;/m0./s1
InChIKeyVULHRPRAZSWRTG-FVGYRXGTSA-N
MW255.58 g/mol
LogP2.76
Rot. Bonds3

About (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride

(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171220884) has the molecular formula C9H13Cl3N2 and a molecular weight of 255.58 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
PubChem CID171220884
Molecular FormulaC9H13Cl3N2
Molecular Weight255.58 g/mol
Exact Mass254.01
IUPAC Name(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H12Cl2N2.ClH/c10-7-2-1-6(5-8(7)11)9(13)3-4-12;/h1-2,5,9H,3-4,12-13H2;1H/t9-;/m0./s1
InChIKeyVULHRPRAZSWRTG-FVGYRXGTSA-N
XLogP2.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3,4-dichlorophenyl)-3-fluoropropan-1-amine
CID 131260292
(1S)-1-(3-chloro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171223987
3-amino-1-(3,4-dichlorophenyl)propan-1-ol;hydrochloride
CID 140626356
(2S)-2-amino-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 74889971
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
(4R)-4-amino-4-(3,4-dichlorophenyl)butanenitrile
CID 86705554
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415
1-(3,4-dichlorophenyl)-4-methylpent-4-en-1-amine
CID 114475615
1-(3,4-dichlorophenyl)-3-methylbutan-1-amine
CID 43344490

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride (CID 171220884) is (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is VULHRPRAZSWRTG-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H12Cl2N2.ClH/c10-7-2-1-6(5-8(7)11)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-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 255.58 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171220884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).