(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine

C19H24F2N2O — CID 142872351

IUPAC(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine
SMILESCO[C@H](CNCc1cccc(C)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H24F2N2O/c1-13-4-3-5-14(6-13)11-23-12-19(24-2)18(22)9-15-7-16(20)10-17(21)8-15/h3-8,10,18-19,23H,9,11-12,22H2,1-2H3/t18-,19+/m0/s1
InChIKeyHMGWDWHMZSCRRM-RBUKOAKNSA-N
MW334.41 g/mol
LogP2.95
Rot. Bonds8

About (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine

(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine (PubChem CID 142872351) has the molecular formula C19H24F2N2O and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine
PubChem CID142872351
Molecular FormulaC19H24F2N2O
Molecular Weight334.41 g/mol
Exact Mass334.19
IUPAC Name(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine
SMILESCO[C@H](CNCc1cccc(C)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H24F2N2O/c1-13-4-3-5-14(6-13)11-23-12-19(24-2)18(22)9-15-7-16(20)10-17(21)8-15/h3-8,10,18-19,23H,9,11-12,22H2,1-2H3/t18-,19+/m0/s1
InChIKeyHMGWDWHMZSCRRM-RBUKOAKNSA-N
XLogP2.95
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)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,3R)-1-(3,5-difluorophenyl)-4-(1-(3-ethylphenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 10366180
(6-Benzhydryl-tetrahydro-pyran-3-yl)-(4-fluoro-benzyl)-amine
CID 44287455
N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862037
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(prop-1-en-2-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862831
3-(2,4-difluorophenyl)-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 54765676
N-((2S,3R)-4-(3-tert-butylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52944055
N-((2S,3R)-4-(2-(3-tert-butylphenyl)propan-2-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52944685
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-isopropylbenzylamino)butan-2-yl)acetamide
CID 54586032
SK&F 39728-A
CID 38114
2-[2-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-3-phenylmorpholine
CID 9930999
Benzeneethanamine, beta-methoxy-N-(phenylmethyl)-3-(trifluoromethyl)-, hydrochloride
CID 118273
(2-Methoxy-1-(3-(trifluoromethyl)phenyl)ethyl)(methyl)amine
CID 54594213

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine (CID 142872351) is (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine is CO[C@H](CNCc1cccc(C)c1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine?
The InChIKey is HMGWDWHMZSCRRM-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H24F2N2O/c1-13-4-3-5-14(6-13)11-23-12-19(24-2)18(22)9-15-7-16(20)10-17(21)8-15/h3-8,10,18-19,23H,9,11-12,22H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine?
(2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine has a molecular weight of 334.41 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[(3-methylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 142872351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).