(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine

C19H24F2N2 — CID 69324163

IUPAC(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
SMILESCCc1cccc(CNCC[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H24F2N2/c1-2-14-4-3-5-15(8-14)13-23-7-6-19(22)11-16-9-17(20)12-18(21)10-16/h3-5,8-10,12,19,23H,2,6-7,11,13,22H2,1H3/t19-/m1/s1
InChIKeyUREBRAYRIFMHLM-LJQANCHMSA-N
MW318.41 g/mol
LogP3.58
Rot. Bonds8

About (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine

(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine (PubChem CID 69324163) has the molecular formula C19H24F2N2 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
PubChem CID69324163
Molecular FormulaC19H24F2N2
Molecular Weight318.41 g/mol
Exact Mass318.19
IUPAC Name(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
SMILESCCc1cccc(CNCC[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H24F2N2/c1-2-14-4-3-5-15(8-14)13-23-7-6-19(22)11-16-9-17(20)12-18(21)10-16/h3-5,8-10,12,19,23H,2,6-7,11,13,22H2,1H3/t19-/m1/s1
InChIKeyUREBRAYRIFMHLM-LJQANCHMSA-N
XLogP3.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-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

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
CID 69321534
(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
CID 91391808
2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
CID 142241804
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine
CID 141091432
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
CID 142241831
3-[(3-aminopentylamino)methyl]phenol
CID 163670713
1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
CID 115203879
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
N-[(3-chlorophenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315704
1-(3-fluorophenyl)nonan-2-amine
CID 63417129

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine (CID 69324163) is (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine is CCc1cccc(CNCC[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
The InChIKey is UREBRAYRIFMHLM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24F2N2/c1-2-14-4-3-5-15(8-14)13-23-7-6-19(22)11-16-9-17(20)12-18(21)10-16/h3-5,8-10,12,19,23H,2,6-7,11,13,22H2,1H3/t19-/m1/s1.
What are the key properties of (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine has a molecular weight of 318.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 69324163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).