1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine

C12H19FN2 — CID 91565963

IUPAC1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine
SMILESCCC(N)CN[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C12H19FN2/c1-3-12(14)8-15-9(2)10-4-6-11(13)7-5-10/h4-7,9,12,15H,3,8,14H2,1-2H3/t9-,12?/m0/s1
InChIKeyDRRWBJXDYPQJHY-QHGLUPRGSA-N
MW210.30 g/mol
LogP2.21
Rot. Bonds5

About 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine

1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine (PubChem CID 91565963) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine
PubChem CID91565963
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine
SMILESCCC(N)CN[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C12H19FN2/c1-3-12(14)8-15-9(2)10-4-6-11(13)7-5-10/h4-7,9,12,15H,3,8,14H2,1-2H3/t9-,12?/m0/s1
InChIKeyDRRWBJXDYPQJHY-QHGLUPRGSA-N
XLogP2.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[(1S)-1-phenylethyl]butane-1,2-diamine
CID 91219857
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 93033609
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpentan-1-amine
CID 81351129
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81347893
N'-[1-(4-fluorophenyl)ethyl]ethane-1,2-diamine
CID 60887762
1-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 43096584
(1S)-1-(4-fluorophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 15983832
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43078764
2-[1-(4-chlorophenyl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 60714730
(2R)-2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81349306
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81348369

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine?
The IUPAC name of 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine (CID 91565963) is 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine.
What is the SMILES notation for 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine?
The canonical SMILES for 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine is CCC(N)CN[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine?
The InChIKey is DRRWBJXDYPQJHY-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H19FN2/c1-3-12(14)8-15-9(2)10-4-6-11(13)7-5-10/h4-7,9,12,15H,3,8,14H2,1-2H3/t9-,12?/m0/s1.
What are the key properties of 1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine?
1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine has a molecular weight of 210.30 g/mol, XLogP of 2.21, 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-(4-fluorophenyl)ethyl]butane-1,2-diamine is sourced from PubChem (CID 91565963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).