2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine

C14H23FN2O — CID 119929084

IUPAC2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
SMILESCOc1ccc(CNC(C)(CN)C(C)C)cc1F
InChIInChI=1S/C14H23FN2O/c1-10(2)14(3,9-16)17-8-11-5-6-13(18-4)12(15)7-11/h5-7,10,17H,8-9,16H2,1-4H3
InChIKeyFZNRKWJMKJUDSV-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.30
Rot. Bonds6

About 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine

2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine (PubChem CID 119929084) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
PubChem CID119929084
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
SMILESCOc1ccc(CNC(C)(CN)C(C)C)cc1F
InChIInChI=1S/C14H23FN2O/c1-10(2)14(3,9-16)17-8-11-5-6-13(18-4)12(15)7-11/h5-7,10,17H,8-9,16H2,1-4H3
InChIKeyFZNRKWJMKJUDSV-UHFFFAOYSA-N
XLogP2.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
2,3-dimethyl-2-N-(naphthalen-2-ylmethyl)butane-1,2-diamine
CID 119929198
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
2-N-[[4-(difluoromethyl)phenyl]methyl]-2,3-dimethylbutane-1,2-diamine
CID 120966511
2-N-[2-(3,4-difluorophenyl)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 112738187
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134689
2-[(3-fluoro-4-methoxyphenyl)methylamino]-3,3-dimethylbutanamide
CID 119127723
2-N-[(5-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
CID 120966503
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine (CID 119929084) is 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine is COc1ccc(CNC(C)(CN)C(C)C)cc1F.
What is the InChIKey of 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
The InChIKey is FZNRKWJMKJUDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-10(2)14(3,9-16)17-8-11-5-6-13(18-4)12(15)7-11/h5-7,10,17H,8-9,16H2,1-4H3.
What are the key properties of 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine?
2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine has a molecular weight of 254.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 119929084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).