1-N-[(1S)-1-phenylethyl]butane-1,2-diamine

C12H20N2 — CID 91219857

IUPAC1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
SMILESCCC(N)CN[C@@H](C)c1ccccc1
InChIInChI=1S/C12H20N2/c1-3-12(13)9-14-10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9,13H2,1-2H3/t10-,12?/m0/s1
InChIKeyALVQMLJXQUWPLB-NUHJPDEHSA-N
MW192.31 g/mol
LogP2.07
Rot. Bonds5

About 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine

1-N-[(1S)-1-phenylethyl]butane-1,2-diamine (PubChem CID 91219857) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
PubChem CID91219857
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
SMILESCCC(N)CN[C@@H](C)c1ccccc1
InChIInChI=1S/C12H20N2/c1-3-12(13)9-14-10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9,13H2,1-2H3/t10-,12?/m0/s1
InChIKeyALVQMLJXQUWPLB-NUHJPDEHSA-N
XLogP2.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine
CID 91565963
2-ethyl-N-(1-phenylethyl)butan-1-amine
CID 43177121
2-methyl-N-[(1S)-1-phenylethyl]butan-1-amine;(1S)-1-phenylethanamine
CID 167591291
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
2-(4-methylphenoxy)-N-(1-phenylethyl)butan-1-amine
CID 54797210
1-N-[1-[3-[1-(2-aminopropylamino)ethyl]phenyl]ethyl]propane-1,2-diamine
CID 135350026

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine?
The IUPAC name of 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine (CID 91219857) is 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine.
What is the SMILES notation for 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine?
The canonical SMILES for 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine is CCC(N)CN[C@@H](C)c1ccccc1.
What is the InChIKey of 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine?
The InChIKey is ALVQMLJXQUWPLB-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-12(13)9-14-10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9,13H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine?
1-N-[(1S)-1-phenylethyl]butane-1,2-diamine has a molecular weight of 192.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S)-1-phenylethyl]butane-1,2-diamine is sourced from PubChem (CID 91219857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).