(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride

C13H22Cl2N2O2 — CID 171221531

IUPAC(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
SMILESCOc1ccc([C@@H](N)CCCCN)c(Cl)c1OC.Cl
InChIInChI=1S/C13H21ClN2O2.ClH/c1-17-11-7-6-9(12(14)13(11)18-2)10(16)5-3-4-8-15;/h6-7,10H,3-5,8,15-16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyHUUIQGCJISWBAJ-PPHPATTJSA-N
MW309.24 g/mol
LogP2.91
Rot. Bonds7

About (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171221531) has the molecular formula C13H22Cl2N2O2 and a molecular weight of 309.24 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171221531
Molecular FormulaC13H22Cl2N2O2
Molecular Weight309.24 g/mol
Exact Mass308.11
IUPAC Name(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
SMILESCOc1ccc([C@@H](N)CCCCN)c(Cl)c1OC.Cl
InChIInChI=1S/C13H21ClN2O2.ClH/c1-17-11-7-6-9(12(14)13(11)18-2)10(16)5-3-4-8-15;/h6-7,10H,3-5,8,15-16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyHUUIQGCJISWBAJ-PPHPATTJSA-N
XLogP2.91
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
(1R)-1-(2-chloro-3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171202005
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
CID 171221566
(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
CID 171219374
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171221548
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride (CID 171221531) is (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride is COc1ccc([C@@H](N)CCCCN)c(Cl)c1OC.Cl.
What is the InChIKey of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is HUUIQGCJISWBAJ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H21ClN2O2.ClH/c1-17-11-7-6-9(12(14)13(11)18-2)10(16)5-3-4-8-15;/h6-7,10H,3-5,8,15-16H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride?
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 309.24 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171221531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).