N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine

C17H27ClFN — CID 102858809

IUPACN-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
SMILESCCCC(C)(CNC(C)(C)C)Cc1cccc(Cl)c1F
InChIInChI=1S/C17H27ClFN/c1-6-10-17(5,12-20-16(2,3)4)11-13-8-7-9-14(18)15(13)19/h7-9,20H,6,10-12H2,1-5H3
InChIKeyPNVJKPQMVCCVJX-UHFFFAOYSA-N
MW299.86 g/mol
LogP5.22
Rot. Bonds6

About N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine

N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine (PubChem CID 102858809) has the molecular formula C17H27ClFN and a molecular weight of 299.86 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
PubChem CID102858809
Molecular FormulaC17H27ClFN
Molecular Weight299.86 g/mol
Exact Mass299.18
IUPAC NameN-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
SMILESCCCC(C)(CNC(C)(C)C)Cc1cccc(Cl)c1F
InChIInChI=1S/C17H27ClFN/c1-6-10-17(5,12-20-16(2,3)4)11-13-8-7-9-14(18)15(13)19/h7-9,20H,6,10-12H2,1-5H3
InChIKeyPNVJKPQMVCCVJX-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.86
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-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-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102859330
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpentan-1-amine
CID 105374927
N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 103041062
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
N-tert-butyl-2-(3-chloro-2-fluorophenyl)-2-methylpropan-1-amine
CID 82806549
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-2-amine
CID 102859004
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 114489048
2-[(2-fluorophenyl)methyl]-2-methyl-N-propylpentan-1-amine
CID 63509772
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine (CID 102858809) is N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine is CCCC(C)(CNC(C)(C)C)Cc1cccc(Cl)c1F.
What is the InChIKey of N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine?
The InChIKey is PNVJKPQMVCCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFN/c1-6-10-17(5,12-20-16(2,3)4)11-13-8-7-9-14(18)15(13)19/h7-9,20H,6,10-12H2,1-5H3.
What are the key properties of N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine?
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine has a molecular weight of 299.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine is sourced from PubChem (CID 102858809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).