(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride

C12H21ClN2O — CID 171220228

IUPAC(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCCOc1ccc([C@@H](N)CCCN)cc1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-2-15-11-7-5-10(6-8-11)12(14)4-3-9-13;/h5-8,12H,2-4,9,13-14H2,1H3;1H/t12-;/m0./s1
InChIKeyBOILVTXOIFFJGA-YDALLXLXSA-N
MW244.77 g/mol
LogP2.25
Rot. Bonds6

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

(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171220228) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
PubChem CID171220228
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCCOc1ccc([C@@H](N)CCCN)cc1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-2-15-11-7-5-10(6-8-11)12(14)4-3-9-13;/h5-8,12H,2-4,9,13-14H2,1H3;1H/t12-;/m0./s1
InChIKeyBOILVTXOIFFJGA-YDALLXLXSA-N
XLogP2.25
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-ethoxyphenyl)pentane-1,5-diamine
CID 171200692
(1R)-1-(4-ethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171200689
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
3-amino-3-(4-ethoxyphenyl)propan-1-ol
CID 3846701
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
(1R)-1-(4-propan-2-yloxyphenyl)butane-1,4-diamine
CID 171210758
1-(4-ethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112517875
1-(4-ethoxy-3-methylphenyl)butane-1,4-diamine
CID 116933717
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
(1S)-1-(4-ethoxyphenyl)pent-4-en-1-amine
CID 171220253
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride (CID 171220228) is (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride is CCOc1ccc([C@@H](N)CCCN)cc1.Cl.
What is the InChIKey of (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is BOILVTXOIFFJGA-YDALLXLXSA-N. The full InChI is InChI=1S/C12H20N2O.ClH/c1-2-15-11-7-5-10(6-8-11)12(14)4-3-9-13;/h5-8,12H,2-4,9,13-14H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 244.77 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171220228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).