2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine

C12H17Cl2NO — CID 116930931

IUPAC2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine
SMILESCCC(CN)Cc1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C12H17Cl2NO/c1-3-8(7-15)6-9-4-5-10(16-2)12(14)11(9)13/h4-5,8H,3,6-7,15H2,1-2H3
InChIKeyNDVLTCYHHPGKTH-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.53
Rot. Bonds5

About 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine

2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine (PubChem CID 116930931) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine
PubChem CID116930931
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Name2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine
SMILESCCC(CN)Cc1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C12H17Cl2NO/c1-3-8(7-15)6-9-4-5-10(16-2)12(14)11(9)13/h4-5,8H,3,6-7,15H2,1-2H3
InChIKeyNDVLTCYHHPGKTH-UHFFFAOYSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-ol
CID 116930825
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 62505917
2-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-amine
CID 115984180
N-[(2,3-dichloro-4-methoxyphenyl)methyl]ethanamine
CID 82551134
N-[(2,3-dichloro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 115259497
2-[(5-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 103049601
2-ethyl-N'-[(4-methoxy-2,3-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 115251582
2-ethyl-N'-[(4-methoxy-2,3-dimethylphenyl)methyl]propane-1,3-diamine
CID 115251473
2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 83942427
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
2-[(5-bromo-2-methoxyphenyl)methyl]pentan-1-amine
CID 62504322
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine (CID 116930931) is 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine is CCC(CN)Cc1ccc(OC)c(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is NDVLTCYHHPGKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO/c1-3-8(7-15)6-9-4-5-10(16-2)12(14)11(9)13/h4-5,8H,3,6-7,15H2,1-2H3.
What are the key properties of 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine?
2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 262.18 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 116930931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).