4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine

C14H20Cl3N — CID 63452553

IUPAC4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
SMILESCC(C)CCCNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H20Cl3N/c1-9(2)5-4-8-18-10(3)11-6-7-12(15)14(17)13(11)16/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyPBFZVRGPUBUJBQ-UHFFFAOYSA-N
MW308.68 g/mol
LogP5.73
Rot. Bonds6

About 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine

4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine (PubChem CID 63452553) has the molecular formula C14H20Cl3N and a molecular weight of 308.68 g/mol. Its IUPAC name is 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
PubChem CID63452553
Molecular FormulaC14H20Cl3N
Molecular Weight308.68 g/mol
Exact Mass307.07
IUPAC Name4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
SMILESCC(C)CCCNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H20Cl3N/c1-9(2)5-4-8-18-10(3)11-6-7-12(15)14(17)13(11)16/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyPBFZVRGPUBUJBQ-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
CID 114079561
N',N'-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 43764699
N'-methyl-N'-propan-2-yl-N-[1-(2,3,4-trichlorophenyl)ethyl]propane-1,3-diamine
CID 106040177
N-[1-(4-bromo-2-chlorophenyl)ethyl]-7-methyloctan-1-amine
CID 82773597
N-[2-(2-fluorophenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 43760653
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
CID 113287377
1-[1-(2,3,4-trichlorophenyl)ethylamino]pentan-2-ol
CID 115719278
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
1-(2,3,4-trichlorophenyl)ethylhydrazine
CID 53402187
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106038911
N'-[(1S)-1-(2,3-dichlorophenyl)ethyl]ethane-1,2-diamine
CID 129414495
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine?
The IUPAC name of 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine (CID 63452553) is 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine?
The canonical SMILES for 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine is CC(C)CCCNC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine?
The InChIKey is PBFZVRGPUBUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3N/c1-9(2)5-4-8-18-10(3)11-6-7-12(15)14(17)13(11)16/h6-7,9-10,18H,4-5,8H2,1-3H3.
What are the key properties of 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine?
4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine has a molecular weight of 308.68 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine is sourced from PubChem (CID 63452553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).