N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine

C12H17F2N — CID 21355559

IUPACN-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2N/c1-9(2)3-4-15-8-10-5-11(13)7-12(14)6-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyJLKIUQAOTAGMHU-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.10
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine

N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine (PubChem CID 21355559) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
PubChem CID21355559
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC NameN-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2N/c1-9(2)3-4-15-8-10-5-11(13)7-12(14)6-10/h5-7,9,15H,3-4,8H2,1-2H3
InChIKeyJLKIUQAOTAGMHU-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine 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

3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine
CID 105409104
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[(3,5-difluorophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905457
1-[(3,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 109481996
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
N-[2-(3,5-difluorophenyl)ethyl]-5-methylhexan-2-amine
CID 62605165
2-(2,2-difluoroethoxy)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103081062
ethane;3-methyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 156850242

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine (CID 21355559) is N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine is CC(C)CCNCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is JLKIUQAOTAGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-9(2)3-4-15-8-10-5-11(13)7-12(14)6-10/h5-7,9,15H,3-4,8H2,1-2H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine?
N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 21355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).