1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine

C17H28ClN — CID 106864903

IUPAC1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine
SMILESCCCNC(CCc1ccc(C)cc1Cl)C(C)(C)C
InChIInChI=1S/C17H28ClN/c1-6-11-19-16(17(3,4)5)10-9-14-8-7-13(2)12-15(14)18/h7-8,12,16,19H,6,9-11H2,1-5H3
InChIKeyDATXFAIWDZRYGH-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.00
Rot. Bonds6

About 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine

1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine (PubChem CID 106864903) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine
PubChem CID106864903
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine
SMILESCCCNC(CCc1ccc(C)cc1Cl)C(C)(C)C
InChIInChI=1S/C17H28ClN/c1-6-11-19-16(17(3,4)5)10-9-14-8-7-13(2)12-15(14)18/h7-8,12,16,19H,6,9-11H2,1-5H3
InChIKeyDATXFAIWDZRYGH-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-ethyl-3-methoxy-N-propylpentan-2-amine
CID 106868842
1-(4-bromo-2-chlorophenyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 113471252
1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 55185963
1-(3-chlorothiophen-2-yl)-4,4-dimethyl-N-propylpentan-3-amine
CID 107360809
3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 106865003
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-3-amine
CID 106864909
1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine
CID 106864879
4,4-dimethyl-1-(5-methyl-3-pyridinyl)-N-propylpentan-3-amine
CID 115375309
1-(5-fluoro-2-methoxyphenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 82782609
1-(2-chloro-4-methylphenyl)-5-methoxy-N-propylpentan-2-amine
CID 106866613
1-(2-chloro-4-methylphenyl)-3-ethoxy-N-propylhexan-2-amine
CID 106868796
1-(2-chloro-4-methylphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 106868205

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine (CID 106864903) is 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine is CCCNC(CCc1ccc(C)cc1Cl)C(C)(C)C.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine?
The InChIKey is DATXFAIWDZRYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-6-11-19-16(17(3,4)5)10-9-14-8-7-13(2)12-15(14)18/h7-8,12,16,19H,6,9-11H2,1-5H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine?
1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine has a molecular weight of 281.87 g/mol, XLogP of 5.00, 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-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine is sourced from PubChem (CID 106864903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).