3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine

C17H28ClN — CID 106865003

IUPAC3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(Cc1ccc(C)cc1Cl)C(C)C
InChIInChI=1S/C17H28ClN/c1-6-9-19-14(5)16(12(2)3)11-15-8-7-13(4)10-17(15)18/h7-8,10,12,14,16,19H,6,9,11H2,1-5H3
InChIKeyZKIKRRCZVJFWQO-UHFFFAOYSA-N
MW281.87 g/mol
LogP4.85
Rot. Bonds7

About 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine

3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine (PubChem CID 106865003) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
PubChem CID106865003
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(Cc1ccc(C)cc1Cl)C(C)C
InChIInChI=1S/C17H28ClN/c1-6-9-19-14(5)16(12(2)3)11-15-8-7-13(4)10-17(15)18/h7-8,10,12,14,16,19H,6,9,11H2,1-5H3
InChIKeyZKIKRRCZVJFWQO-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-bromo-2-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 113471085
1-(2-chloro-4-methylphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 106868205
1-(2-chloro-4-methylphenyl)-3-ethyl-3-methoxy-N-propylpentan-2-amine
CID 106868842
1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 106864903
N-[2-(2-chloro-4-methylphenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 106866272
3-[(3,4-dimethylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 55187491
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-2-amine
CID 106865986
1-(2-chloro-4-methylphenyl)-5-methoxy-N-propylpentan-2-amine
CID 106866613
N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 106867157
1-(2-chloro-4-methylphenyl)-3-ethoxy-N-propylhexan-2-amine
CID 106868796
N-[2-(2-chloro-4-methylphenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 106867205
1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylhexan-2-amine
CID 106866972

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine (CID 106865003) is 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine is CCCNC(C)C(Cc1ccc(C)cc1Cl)C(C)C.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine?
The InChIKey is ZKIKRRCZVJFWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-6-9-19-14(5)16(12(2)3)11-15-8-7-13(4)10-17(15)18/h7-8,10,12,14,16,19H,6,9,11H2,1-5H3.
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine?
3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine has a molecular weight of 281.87 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 106865003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).