3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine

C13H19Cl2NO2 — CID 114162976

IUPAC3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1cc(Cl)ccc1OC
InChIInChI=1S/C13H19Cl2NO2/c1-17-9-12(15)5-6-16-8-10-7-11(14)3-4-13(10)18-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyNQSMNBCYSZAKDR-UHFFFAOYSA-N
MW292.21 g/mol
LogP3.08
Rot. Bonds8

About 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine

3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine (PubChem CID 114162976) has the molecular formula C13H19Cl2NO2 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
PubChem CID114162976
Molecular FormulaC13H19Cl2NO2
Molecular Weight292.21 g/mol
Exact Mass291.08
IUPAC Name3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1cc(Cl)ccc1OC
InChIInChI=1S/C13H19Cl2NO2/c1-17-9-12(15)5-6-16-8-10-7-11(14)3-4-13(10)18-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyNQSMNBCYSZAKDR-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 43410849
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526415

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine (CID 114162976) is 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine is COCC(Cl)CCNCc1cc(Cl)ccc1OC.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
The InChIKey is NQSMNBCYSZAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2/c1-17-9-12(15)5-6-16-8-10-7-11(14)3-4-13(10)18-2/h3-4,7,12,16H,5-6,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine has a molecular weight of 292.21 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 114162976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).