N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine

C16H25ClFN — CID 103604958

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C16H25ClFN/c1-13(2)7-5-3-4-6-10-19-12-14-8-9-15(18)11-16(14)17/h8-9,11,13,19H,3-7,10,12H2,1-2H3
InChIKeyOYAGZYDDOCNAAL-UHFFFAOYSA-N
MW285.83 g/mol
LogP5.18
Rot. Bonds9

About N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine (PubChem CID 103604958) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
PubChem CID103604958
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C16H25ClFN/c1-13(2)7-5-3-4-6-10-19-12-14-8-9-15(18)11-16(14)17/h8-9,11,13,19H,3-7,10,12H2,1-2H3
InChIKeyOYAGZYDDOCNAAL-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.83
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-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

N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757713
N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115732538
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine (CID 103604958) is N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine is CC(C)CCCCCCNCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine?
The InChIKey is OYAGZYDDOCNAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-13(2)7-5-3-4-6-10-19-12-14-8-9-15(18)11-16(14)17/h8-9,11,13,19H,3-7,10,12H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine is sourced from PubChem (CID 103604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).