1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine

C19H32ClN — CID 115484152

IUPAC1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine
SMILESCCCNC(CC(C)C(C)(C)C)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C19H32ClN/c1-8-9-21-18(12-15(4)19(5,6)7)16-10-13(2)14(3)11-17(16)20/h10-11,15,18,21H,8-9,12H2,1-7H3
InChIKeyGXVJKJSSEZWQJN-UHFFFAOYSA-N
MW309.93 g/mol
LogP6.07
Rot. Bonds6

About 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine

1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine (PubChem CID 115484152) has the molecular formula C19H32ClN and a molecular weight of 309.93 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine
PubChem CID115484152
Molecular FormulaC19H32ClN
Molecular Weight309.93 g/mol
Exact Mass309.22
IUPAC Name1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine
SMILESCCCNC(CC(C)C(C)(C)C)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C19H32ClN/c1-8-9-21-18(12-15(4)19(5,6)7)16-10-13(2)14(3)11-17(16)20/h10-11,15,18,21H,8-9,12H2,1-7H3
InChIKeyGXVJKJSSEZWQJN-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.93
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine (CID 115484152) is 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine is CCCNC(CC(C)C(C)(C)C)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine?
The InChIKey is GXVJKJSSEZWQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN/c1-8-9-21-18(12-15(4)19(5,6)7)16-10-13(2)14(3)11-17(16)20/h10-11,15,18,21H,8-9,12H2,1-7H3.
What are the key properties of 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine?
1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine has a molecular weight of 309.93 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine is sourced from PubChem (CID 115484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).