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

C13H19ClFNO2 — CID 104794864

IUPAC2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Cl)CN(C)Cc1cccc(OC)c1F
InChIInChI=1S/C13H19ClFNO2/c1-16(8-11(14)9-17-2)7-10-5-4-6-12(18-3)13(10)15/h4-6,11H,7-9H2,1-3H3
InChIKeySANWZABFJZSZQS-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.52
Rot. Bonds7

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

2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 104794864) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID104794864
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Cl)CN(C)Cc1cccc(OC)c1F
InChIInChI=1S/C13H19ClFNO2/c1-16(8-11(14)9-17-2)7-10-5-4-6-12(18-3)13(10)15/h4-6,11H,7-9H2,1-3H3
InChIKeySANWZABFJZSZQS-UHFFFAOYSA-N
XLogP2.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 104792113
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
CID 55183856
2-chloro-3-methoxy-N-[(6-methoxy-2-pyridinyl)methyl]-N-methylpropan-1-amine
CID 63985535
2-chloro-3-methoxy-N-methyl-N-(quinolin-8-ylmethyl)propan-1-amine
CID 55184038
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CID 63397918
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63388001
2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 64801718
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 63619044
N-[(2-fluoro-3-methoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 104791785

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine (CID 104794864) is 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine is COCC(Cl)CN(C)Cc1cccc(OC)c1F.
What is the InChIKey of 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is SANWZABFJZSZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-16(8-11(14)9-17-2)7-10-5-4-6-12(18-3)13(10)15/h4-6,11H,7-9H2,1-3H3.
What are the key properties of 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 275.75 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 104794864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).