N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine

C15H23Cl2N — CID 113287377

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H23Cl2N/c1-11(2)6-4-5-9-18-12(3)13-7-8-14(16)15(17)10-13/h7-8,10-12,18H,4-6,9H2,1-3H3
InChIKeyIUBCJTXLEOYBNM-UHFFFAOYSA-N
MW288.26 g/mol
LogP5.47
Rot. Bonds7

About N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine

N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine (PubChem CID 113287377) has the molecular formula C15H23Cl2N and a molecular weight of 288.26 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
PubChem CID113287377
Molecular FormulaC15H23Cl2N
Molecular Weight288.26 g/mol
Exact Mass287.12
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H23Cl2N/c1-11(2)6-4-5-9-18-12(3)13-7-8-14(16)15(17)10-13/h7-8,10-12,18H,4-6,9H2,1-3H3
InChIKeyIUBCJTXLEOYBNM-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-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

N-[1-(3,4-dimethylphenyl)ethyl]-7-methyloctan-1-amine
CID 43098047
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43105122
5-methyl-N-[1-(4-methylphenyl)ethyl]hexan-1-amine
CID 115325063
4-[1-(3,4-dichlorophenyl)ethylamino]butanamide
CID 60865196
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-2-amine
CID 43108567
N-[1-(6-chloro-3-pyridinyl)ethyl]-4-methylpentan-1-amine
CID 115776708
4-methyl-N-(1-naphthalen-2-ylethyl)pentan-1-amine
CID 63452555
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
N-[1-(3,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 55097372
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine (CID 113287377) is N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine is CC(C)CCCCNC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine?
The InChIKey is IUBCJTXLEOYBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N/c1-11(2)6-4-5-9-18-12(3)13-7-8-14(16)15(17)10-13/h7-8,10-12,18H,4-6,9H2,1-3H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine?
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine has a molecular weight of 288.26 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine is sourced from PubChem (CID 113287377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).