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

C11H19ClN2O — CID 171219977

IUPAC(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccccc1[C@@H](N)CCCN.Cl
InChIInChI=1S/C11H18N2O.ClH/c1-14-11-7-3-2-5-9(11)10(13)6-4-8-12;/h2-3,5,7,10H,4,6,8,12-13H2,1H3;1H/t10-;/m0./s1
InChIKeyPFGHOIWERHPQID-PPHPATTJSA-N
MW230.74 g/mol
LogP1.86
Rot. Bonds5

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

(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171219977) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
PubChem CID171219977
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCOc1ccccc1[C@@H](N)CCCN.Cl
InChIInChI=1S/C11H18N2O.ClH/c1-14-11-7-3-2-5-9(11)10(13)6-4-8-12;/h2-3,5,7,10H,4,6,8,12-13H2,1H3;1H/t10-;/m0./s1
InChIKeyPFGHOIWERHPQID-PPHPATTJSA-N
XLogP1.86
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-methoxyphenyl)propane-1,3-diamine
CID 171219974
(1R)-1-(2-propan-2-yloxyphenyl)butane-1,4-diamine
CID 171211917
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171225266
(1S)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 51699599
4-[(1R)-1,4-diaminobutyl]-3-methoxyphenol
CID 171200731
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
(1S)-1-(5-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224932
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
(1S)-1-(3-fluoro-2-methoxyphenyl)butane-1,4-diamine
CID 171221260

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride (CID 171219977) is (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride is COc1ccccc1[C@@H](N)CCCN.Cl.
What is the InChIKey of (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is PFGHOIWERHPQID-PPHPATTJSA-N. The full InChI is InChI=1S/C11H18N2O.ClH/c1-14-11-7-3-2-5-9(11)10(13)6-4-8-12;/h2-3,5,7,10H,4,6,8,12-13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 230.74 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171219977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).