1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine

C14H21ClFNO — CID 114177538

IUPAC1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
SMILESCOc1ccc(CNC(CCCl)C(C)C)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-10(2)14(6-7-15)17-9-11-4-5-12(18-3)8-13(11)16/h4-5,8,10,14,17H,6-7,9H2,1-3H3
InChIKeyHYVQAFMOCXIWKZ-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.58
Rot. Bonds7

About 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine

1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine (PubChem CID 114177538) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
PubChem CID114177538
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
SMILESCOc1ccc(CNC(CCCl)C(C)C)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-10(2)14(6-7-15)17-9-11-4-5-12(18-3)8-13(11)16/h4-5,8,10,14,17H,6-7,9H2,1-3H3
InChIKeyHYVQAFMOCXIWKZ-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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

4-[(2-fluoro-4-methoxyphenyl)methylamino]pentan-1-ol
CID 113357039
N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 114177723
(1R)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 96930071
2-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 102876592
1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene
CID 102880125
2-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
CID 102883068
N-[(2-fluoro-4-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 103757279
3-[(2-fluoro-4-methoxyphenyl)methylamino]pentan-1-ol
CID 102876674
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160629
1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-3-ol
CID 102878488
1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354143

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine (CID 114177538) is 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine is COc1ccc(CNC(CCCl)C(C)C)c(F)c1.
What is the InChIKey of 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine?
The InChIKey is HYVQAFMOCXIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-10(2)14(6-7-15)17-9-11-4-5-12(18-3)8-13(11)16/h4-5,8,10,14,17H,6-7,9H2,1-3H3.
What are the key properties of 1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine has a molecular weight of 273.78 g/mol, XLogP of 3.58, 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-4-methoxyphenyl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 114177538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).