1-(2,3,4-trichlorophenyl)butan-1-amine

C10H12Cl3N — CID 82550973

IUPAC1-(2,3,4-trichlorophenyl)butan-1-amine
SMILESCCCC(N)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H12Cl3N/c1-2-3-8(14)6-4-5-7(11)10(13)9(6)12/h4-5,8H,2-3,14H2,1H3
InChIKeyCAPHFCOIEFNGEP-UHFFFAOYSA-N
MW252.57 g/mol
LogP4.45
Rot. Bonds3

About 1-(2,3,4-trichlorophenyl)butan-1-amine

1-(2,3,4-trichlorophenyl)butan-1-amine (PubChem CID 82550973) has the molecular formula C10H12Cl3N and a molecular weight of 252.57 g/mol. Its IUPAC name is 1-(2,3,4-trichlorophenyl)butan-1-amine.

Molecular Properties

Compound Name1-(2,3,4-trichlorophenyl)butan-1-amine
PubChem CID82550973
Molecular FormulaC10H12Cl3N
Molecular Weight252.57 g/mol
Exact Mass251.00
IUPAC Name1-(2,3,4-trichlorophenyl)butan-1-amine
SMILESCCCC(N)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H12Cl3N/c1-2-3-8(14)6-4-5-7(11)10(13)9(6)12/h4-5,8H,2-3,14H2,1H3
InChIKeyCAPHFCOIEFNGEP-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
(1R)-1-(2,3-dichlorophenyl)pentan-1-amine
CID 171204538
2-(1-aminobutyl)-5-chlorophenol
CID 55271599
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
1-(2,3-dichlorophenyl)undecan-1-amine
CID 115846022
1-(2-chloro-3-methoxyphenyl)butan-1-amine
CID 86262887
1-(6,7-dichloro-1-benzofuran-2-yl)butan-1-amine
CID 65439823
(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207522
(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trichlorophenyl)butan-1-amine?
The IUPAC name of 1-(2,3,4-trichlorophenyl)butan-1-amine (CID 82550973) is 1-(2,3,4-trichlorophenyl)butan-1-amine.
What is the SMILES notation for 1-(2,3,4-trichlorophenyl)butan-1-amine?
The canonical SMILES for 1-(2,3,4-trichlorophenyl)butan-1-amine is CCCC(N)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-(2,3,4-trichlorophenyl)butan-1-amine?
The InChIKey is CAPHFCOIEFNGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3N/c1-2-3-8(14)6-4-5-7(11)10(13)9(6)12/h4-5,8H,2-3,14H2,1H3.
What are the key properties of 1-(2,3,4-trichlorophenyl)butan-1-amine?
1-(2,3,4-trichlorophenyl)butan-1-amine has a molecular weight of 252.57 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trichlorophenyl)butan-1-amine is sourced from PubChem (CID 82550973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).