4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine

C11H15Cl2NO — CID 117372775

IUPAC4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine
SMILESCOc1cc(Cl)cc(CCCCN)c1Cl
InChIInChI=1S/C11H15Cl2NO/c1-15-10-7-9(12)6-8(11(10)13)4-2-3-5-14/h6-7H,2-5,14H2,1H3
InChIKeyUAPUUQQKECGDOH-UHFFFAOYSA-N
MW248.15 g/mol
LogP3.28
Rot. Bonds5

About 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine

4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine (PubChem CID 117372775) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine
PubChem CID117372775
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine
SMILESCOc1cc(Cl)cc(CCCCN)c1Cl
InChIInChI=1S/C11H15Cl2NO/c1-15-10-7-9(12)6-8(11(10)13)4-2-3-5-14/h6-7H,2-5,14H2,1H3
InChIKeyUAPUUQQKECGDOH-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,5-dichloro-3-methoxyphenyl)butan-1-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

3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propan-1-amine
CID 117398109
4-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]butan-1-amine
CID 117366824
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
CID 117398141
3-[4-chloro-2-(methoxymethyl)phenyl]propan-1-amine
CID 117304754
6-(4-methoxy-2,5-dimethylphenyl)hexan-1-amine
CID 96595185
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
3-(2-chloro-5-fluoro-3-methoxyphenyl)propan-1-ol
CID 117311669
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine?
The IUPAC name of 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine (CID 117372775) is 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine?
The canonical SMILES for 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine is COc1cc(Cl)cc(CCCCN)c1Cl.
What is the InChIKey of 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine?
The InChIKey is UAPUUQQKECGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-15-10-7-9(12)6-8(11(10)13)4-2-3-5-14/h6-7H,2-5,14H2,1H3.
What are the key properties of 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine?
4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine has a molecular weight of 248.15 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 117372775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).