1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine

C14H21ClFNO — CID 106167439

IUPAC1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine
SMILESCCC(C)(CCCl)NCc1cccc(OC)c1F
InChIInChI=1S/C14H21ClFNO/c1-4-14(2,8-9-15)17-10-11-6-5-7-12(18-3)13(11)16/h5-7,17H,4,8-10H2,1-3H3
InChIKeyGGBSCKCFCAAPEA-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.72
Rot. Bonds7

About 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine

1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine (PubChem CID 106167439) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine
PubChem CID106167439
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine
SMILESCCC(C)(CCCl)NCc1cccc(OC)c1F
InChIInChI=1S/C14H21ClFNO/c1-4-14(2,8-9-15)17-10-11-6-5-7-12(18-3)13(11)16/h5-7,17H,4,8-10H2,1-3H3
InChIKeyGGBSCKCFCAAPEA-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine
CID 113453891
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
N-[(2,3-difluorophenyl)methyl]-3-methylpentan-3-amine
CID 115630727
4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104794881
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
1-[(2-fluoro-3-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 104791866
3,5-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791512
2,6-dichloro-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104792036
1-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113453542
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene
CID 82812107

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine (CID 106167439) is 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine is CCC(C)(CCCl)NCc1cccc(OC)c1F.
What is the InChIKey of 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine?
The InChIKey is GGBSCKCFCAAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-4-14(2,8-9-15)17-10-11-6-5-7-12(18-3)13(11)16/h5-7,17H,4,8-10H2,1-3H3.
What are the key properties of 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine?
1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine has a molecular weight of 273.78 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine is sourced from PubChem (CID 106167439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).