2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine

C16H25Cl2N — CID 107886981

IUPAC2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNCC(c1ccc(Cl)cc1Cl)C(C)CCC
InChIInChI=1S/C16H25Cl2N/c1-4-6-12(3)15(11-19-9-5-2)14-8-7-13(17)10-16(14)18/h7-8,10,12,15,19H,4-6,9,11H2,1-3H3
InChIKeyKMJDKKYPDRMJHQ-UHFFFAOYSA-N
MW302.29 g/mol
LogP5.51
Rot. Bonds8

About 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine

2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine (PubChem CID 107886981) has the molecular formula C16H25Cl2N and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine
PubChem CID107886981
Molecular FormulaC16H25Cl2N
Molecular Weight302.29 g/mol
Exact Mass301.14
IUPAC Name2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNCC(c1ccc(Cl)cc1Cl)C(C)CCC
InChIInChI=1S/C16H25Cl2N/c1-4-6-12(3)15(11-19-9-5-2)14-8-7-13(17)10-16(14)18/h7-8,10,12,15,19H,4-6,9,11H2,1-3H3
InChIKeyKMJDKKYPDRMJHQ-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.29
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylhexan-1-amine
CID 107887203
2-(2,5-dichlorophenyl)-N-propylpropan-1-amine
CID 66436500
2-(2-bromophenyl)-3-methyl-N-propylhexan-1-amine
CID 114012929
N-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]propan-1-amine
CID 82936979
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpentan-1-amine
CID 43095140
(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
2-(3,5-difluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 107887170
2-(5-chloro-2-methoxyphenyl)-N,3-dimethylhexan-1-amine
CID 114012916
2-(2,4-dichlorophenyl)hexan-3-amine
CID 83048374
2-(2,4-dichlorophenyl)-3-methylpentan-1-amine
CID 79446296
3-(2,5-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 64666245
N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 106031101

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine (CID 107886981) is 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine is CCCNCC(c1ccc(Cl)cc1Cl)C(C)CCC.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine?
The InChIKey is KMJDKKYPDRMJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N/c1-4-6-12(3)15(11-19-9-5-2)14-8-7-13(17)10-16(14)18/h7-8,10,12,15,19H,4-6,9,11H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine?
2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine has a molecular weight of 302.29 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 107886981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).