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

C18H31N — CID 79416848

IUPAC5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine
SMILESCCCNCC(CCC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C18H31N/c1-6-12-19-14-17(10-11-18(3,4)5)16-9-7-8-15(2)13-16/h7-9,13,17,19H,6,10-12,14H2,1-5H3
InChIKeyHDUZKYMSEBMUJF-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.90
Rot. Bonds7

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

5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine (PubChem CID 79416848) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine
PubChem CID79416848
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine
SMILESCCCNCC(CCC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C18H31N/c1-6-12-19-14-17(10-11-18(3,4)5)16-9-7-8-15(2)13-16/h7-9,13,17,19H,6,10-12,14H2,1-5H3
InChIKeyHDUZKYMSEBMUJF-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.90
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

N,5,5-trimethyl-2-(3-methylphenyl)hexan-1-amine
CID 79417284
2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine
CID 79443240
2-(3-methylphenyl)-N-propyloctan-1-amine
CID 79416667
4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 79417569
5-methoxy-2-(3-methylphenyl)-N-propylpentan-1-amine
CID 79417297
6-methoxy-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 104649439
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
2-(3-bromophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442599
N-[2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]propan-1-amine
CID 62108388
2-(3-chlorophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442795
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312
2-(3-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 79416940

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine?
The IUPAC name of 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine (CID 79416848) is 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine.
What is the SMILES notation for 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine?
The canonical SMILES for 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine is CCCNCC(CCC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine?
The InChIKey is HDUZKYMSEBMUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-6-12-19-14-17(10-11-18(3,4)5)16-9-7-8-15(2)13-16/h7-9,13,17,19H,6,10-12,14H2,1-5H3.
What are the key properties of 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine?
5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine is sourced from PubChem (CID 79416848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).