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

C16H27N — CID 81023143

IUPAC3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)Cc1ccccc1C
InChIInChI=1S/C16H27N/c1-5-11-17-12-10-16(3,4)13-15-9-7-6-8-14(15)2/h6-9,17H,5,10-13H2,1-4H3
InChIKeyHRPGFXYEEHLGAE-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.95
Rot. Bonds7

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

3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine (PubChem CID 81023143) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine
PubChem CID81023143
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)Cc1ccccc1C
InChIInChI=1S/C16H27N/c1-5-11-17-12-10-16(3,4)13-15-9-7-6-8-14(15)2/h6-9,17H,5,10-13H2,1-4H3
InChIKeyHRPGFXYEEHLGAE-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.95
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

2,2-dimethyl-3-(2-methylphenyl)-N-propylpropan-1-amine
CID 62723929
3,3-dimethyl-4-(2-methylphenyl)-N-propan-2-ylbutan-1-amine
CID 81022087
4,4-dimethyl-5-(2-methylphenyl)-N-propylpentan-2-amine
CID 64715133
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
CID 154678326
CID 154678326
2-methyl-2-[(2-methylphenyl)methyl]pentan-1-ol
CID 66025238
4-methyl-5-(2-methylphenyl)-N-propylpent-3-en-1-amine
CID 79599626
2-(2-methylphenyl)-N-[2-(propylamino)ethyl]acetamide
CID 62658241
2-methyl-1-(2-methylphenyl)propane-2-thiol
CID 10583708
N'-(2,6-dimethylphenyl)-N-propylethane-1,2-diamine
CID 54809643
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
2-[(2-methylphenyl)methyl]-2-propylpropane-1,3-diol
CID 79450994

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine?
The IUPAC name of 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine (CID 81023143) is 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine?
The canonical SMILES for 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine is CCCNCCC(C)(C)Cc1ccccc1C.
What is the InChIKey of 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine?
The InChIKey is HRPGFXYEEHLGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-5-11-17-12-10-16(3,4)13-15-9-7-6-8-14(15)2/h6-9,17H,5,10-13H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine?
3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2-methylphenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 81023143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).