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

C14H21ClFNO — CID 65025834

IUPAC1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
SMILESCOc1ccc(CNC(CCl)CC(C)C)cc1F
InChIInChI=1S/C14H21ClFNO/c1-10(2)6-12(8-15)17-9-11-4-5-14(18-3)13(16)7-11/h4-5,7,10,12,17H,6,8-9H2,1-3H3
InChIKeyPHVXQUWXVXWMRB-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.58
Rot. Bonds7

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

1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine (PubChem CID 65025834) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
PubChem CID65025834
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
SMILESCOc1ccc(CNC(CCl)CC(C)C)cc1F
InChIInChI=1S/C14H21ClFNO/c1-10(2)6-12(8-15)17-9-11-4-5-14(18-3)13(16)7-11/h4-5,7,10,12,17H,6,8-9H2,1-3H3
InChIKeyPHVXQUWXVXWMRB-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

2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxypropan-2-amine
CID 106180890
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025532
1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65026055
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106181138
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine?
The IUPAC name of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine (CID 65025834) is 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine is COc1ccc(CNC(CCl)CC(C)C)cc1F.
What is the InChIKey of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine?
The InChIKey is PHVXQUWXVXWMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-10(2)6-12(8-15)17-9-11-4-5-14(18-3)13(16)7-11/h4-5,7,10,12,17H,6,8-9H2,1-3H3.
What are the key properties of 1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine?
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-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-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 65025834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).