2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine

C17H28ClN — CID 79443240

IUPAC2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine
SMILESCCCNCC(CCC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-5-11-19-13-15(9-10-17(2,3)4)14-7-6-8-16(18)12-14/h6-8,12,15,19H,5,9-11,13H2,1-4H3
InChIKeyKAZQYTANKLDWRO-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.25
Rot. Bonds7

About 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine

2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine (PubChem CID 79443240) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine
PubChem CID79443240
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine
SMILESCCCNCC(CCC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-5-11-19-13-15(9-10-17(2,3)4)14-7-6-8-16(18)12-14/h6-8,12,15,19H,5,9-11,13H2,1-4H3
InChIKeyKAZQYTANKLDWRO-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.87
LogP ≤ 55.25
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-(3-chlorophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442795
5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 79416848
1-(3-chlorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63411991
4-butoxy-2-(3-chlorophenyl)-N-propylbutan-1-amine
CID 79443466
2-(3-chlorophenyl)-4-(2-methoxyethoxy)-N-propylbutan-1-amine
CID 79443023
3-(2-bromophenyl)-2-(3-chlorophenyl)-N-propylpropan-1-amine
CID 79433426
2-(3-chlorophenyl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 79443388
2-(3-bromophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442599
2-(3-chlorophenyl)-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106457152
2-(3-chlorophenyl)-N-propyl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 79443167
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
2-(3-chlorophenyl)-N-(2-methylpropyl)nonan-1-amine
CID 79433186

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine?
The IUPAC name of 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine (CID 79443240) is 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine?
The canonical SMILES for 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine is CCCNCC(CCC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine?
The InChIKey is KAZQYTANKLDWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-5-11-19-13-15(9-10-17(2,3)4)14-7-6-8-16(18)12-14/h6-8,12,15,19H,5,9-11,13H2,1-4H3.
What are the key properties of 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine?
2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine is sourced from PubChem (CID 79443240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).