N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine

C12H17ClFNO — CID 115762111

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
SMILESCOCC(C)CNCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNO/c1-9(8-16-2)6-15-7-10-5-11(13)3-4-12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyOUSHYNXVLAECPI-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.85
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine

N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine (PubChem CID 115762111) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
PubChem CID115762111
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
SMILESCOCC(C)CNCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNO/c1-9(8-16-2)6-15-7-10-5-11(13)3-4-12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyOUSHYNXVLAECPI-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 102615629
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 104791736
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
1-(5-chloro-2-fluorophenyl)-N-methoxymethanamine
CID 114842560
N-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 65037198
1-[(5-chloro-2-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103845041
1-(5-chloro-2-fluorophenyl)-N-(chloromethyl)methanamine
CID 115263054
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 167530984
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106050778
1-(5-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-2-ol
CID 103047797

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine (CID 115762111) is N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine is COCC(C)CNCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
The InChIKey is OUSHYNXVLAECPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-9(8-16-2)6-15-7-10-5-11(13)3-4-12(10)14/h3-5,9,15H,6-8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine is sourced from PubChem (CID 115762111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).