N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine

C17H27ClFN — CID 103041062

IUPACN-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
SMILESCCCC(C)(CNC(C)(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H27ClFN/c1-6-9-17(5,12-20-16(2,3)4)11-13-7-8-15(19)14(18)10-13/h7-8,10,20H,6,9,11-12H2,1-5H3
InChIKeyMLWAHFCMONLYPO-UHFFFAOYSA-N
MW299.86 g/mol
LogP5.22
Rot. Bonds6

About N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine

N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine (PubChem CID 103041062) has the molecular formula C17H27ClFN and a molecular weight of 299.86 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
PubChem CID103041062
Molecular FormulaC17H27ClFN
Molecular Weight299.86 g/mol
Exact Mass299.18
IUPAC NameN-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
SMILESCCCC(C)(CNC(C)(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H27ClFN/c1-6-9-17(5,12-20-16(2,3)4)11-13-7-8-15(19)14(18)10-13/h7-8,10,20H,6,9,11-12H2,1-5H3
InChIKeyMLWAHFCMONLYPO-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

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 103041060
N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-cyclopropyl-2-methylpropan-1-amine
CID 103041178
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 102858809
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
N-tert-butyl-2-(furan-3-ylmethyl)-2-methylpentan-1-amine
CID 83182898
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
2-chloro-1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
CID 135141219
2-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 55194901
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpentan-1-amine
CID 105374927
tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
CID 106508715

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine (CID 103041062) is N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine is CCCC(C)(CNC(C)(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine?
The InChIKey is MLWAHFCMONLYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFN/c1-6-9-17(5,12-20-16(2,3)4)11-13-7-8-15(19)14(18)10-13/h7-8,10,20H,6,9,11-12H2,1-5H3.
What are the key properties of N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine?
N-tert-butyl-2-[(3-chloro-4-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-4-fluorophenyl)methyl]-2-methylpentan-1-amine is sourced from PubChem (CID 103041062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).