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

C10H16Cl2N2O — CID 171230706

IUPAC(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc([C@@H](N)CCN)ccc1Cl.Cl
InChIInChI=1S/C10H15ClN2O.ClH/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12;/h2-3,6,9H,4-5,12-13H2,1H3;1H/t9-;/m0./s1
InChIKeyQUPXMYKIQOXMHH-FVGYRXGTSA-N
MW251.16 g/mol
LogP2.12
Rot. Bonds4

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

(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171230706) has the molecular formula C10H16Cl2N2O and a molecular weight of 251.16 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
PubChem CID171230706
Molecular FormulaC10H16Cl2N2O
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc([C@@H](N)CCN)ccc1Cl.Cl
InChIInChI=1S/C10H15ClN2O.ClH/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12;/h2-3,6,9H,4-5,12-13H2,1H3;1H/t9-;/m0./s1
InChIKeyQUPXMYKIQOXMHH-FVGYRXGTSA-N
XLogP2.12
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-chloro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211107
(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171230755
(1R)-1-(4-chloro-3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171211119
1-(4-chloro-3-methoxyphenyl)decan-1-amine
CID 105006970
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
1-(4-chloro-3-methoxyphenyl)-2-phenylethanamine
CID 79701061
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride (CID 171230706) is (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride is COc1cc([C@@H](N)CCN)ccc1Cl.Cl.
What is the InChIKey of (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is QUPXMYKIQOXMHH-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H15ClN2O.ClH/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12;/h2-3,6,9H,4-5,12-13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 251.16 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171230706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).