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

C13H18Cl2FNO — CID 107867108

IUPAC1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H18Cl2FNO/c1-3-13(8-14,9-15)17-7-10-4-5-12(18-2)11(16)6-10/h4-6,17H,3,7-9H2,1-2H3
InChIKeyLDGCSJHTZUXXDC-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.55
Rot. Bonds7

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

1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine (PubChem CID 107867108) has the molecular formula C13H18Cl2FNO and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
PubChem CID107867108
Molecular FormulaC13H18Cl2FNO
Molecular Weight294.20 g/mol
Exact Mass293.07
IUPAC Name1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H18Cl2FNO/c1-3-13(8-14,9-15)17-7-10-4-5-12(18-2)11(16)6-10/h4-6,17H,3,7-9H2,1-2H3
InChIKeyLDGCSJHTZUXXDC-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 113248212
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 65022002
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylpentan-3-amine
CID 65039727
3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65030147
4-[(3-ethylpentan-3-ylamino)methyl]-2-methoxyphenol
CID 65039215
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
CID 119929084
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxypropan-2-amine
CID 106180890
N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867232
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65025834

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine (CID 107867108) is 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine is CCC(CCl)(CCl)NCc1ccc(OC)c(F)c1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine?
The InChIKey is LDGCSJHTZUXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO/c1-3-13(8-14,9-15)17-7-10-4-5-12(18-2)11(16)6-10/h4-6,17H,3,7-9H2,1-2H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine has a molecular weight of 294.20 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 107867108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).