1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine

C12H18F2N2 — CID 115200597

IUPAC1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C12H18F2N2/c1-12(2,15)5-6-16-8-9-3-4-10(13)11(14)7-9/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyCRUVVUUPCIFZAF-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.18
Rot. Bonds5

About 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine

1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115200597) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115200597
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCc1ccc(F)c(F)c1
InChIInChI=1S/C12H18F2N2/c1-12(2,15)5-6-16-8-9-3-4-10(13)11(14)7-9/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyCRUVVUUPCIFZAF-UHFFFAOYSA-N
XLogP2.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115200672
5-(3,4-difluorophenyl)-2-methylpentan-2-amine
CID 116925212
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200571
N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204862
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750973
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine (CID 115200597) is 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine is CC(C)(N)CCNCc1ccc(F)c(F)c1.
What is the InChIKey of 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is CRUVVUUPCIFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-12(2,15)5-6-16-8-9-3-4-10(13)11(14)7-9/h3-4,7,16H,5-6,8,15H2,1-2H3.
What are the key properties of 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine?
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).