N-(4,4-dimethylpentyl)-2-propylaniline

C16H27N — CID 114209394

IUPACN-(4,4-dimethylpentyl)-2-propylaniline
SMILESCCCc1ccccc1NCCCC(C)(C)C
InChIInChI=1S/C16H27N/c1-5-9-14-10-6-7-11-15(14)17-13-8-12-16(2,3)4/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3
InChIKeyVHEAAVIOTCWQDY-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.88
Rot. Bonds6

About N-(4,4-dimethylpentyl)-2-propylaniline

N-(4,4-dimethylpentyl)-2-propylaniline (PubChem CID 114209394) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-2-propylaniline.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-2-propylaniline
PubChem CID114209394
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC NameN-(4,4-dimethylpentyl)-2-propylaniline
SMILESCCCc1ccccc1NCCCC(C)(C)C
InChIInChI=1S/C16H27N/c1-5-9-14-10-6-7-11-15(14)17-13-8-12-16(2,3)4/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3
InChIKeyVHEAAVIOTCWQDY-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.88
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-propyl-N-(4,4,4-trifluorobutyl)aniline
CID 113326332
N-(3-phenylpropyl)-2-propylaniline
CID 43687217
N-(2-fluoroethyl)-2-propylaniline
CID 80695673
N-methyl-4-(2-propylanilino)butanamide
CID 63891193
methyl 4-(2-propylanilino)butanoate
CID 54963180
2-(2-butylanilino)ethanol
CID 139597188
N-[2-(2-propylanilino)ethyl]acetamide
CID 107529290
2-(2-propylanilino)ethanesulfonamide
CID 114384948
N-(3-phenylbutyl)-2-propylaniline
CID 63434100
2-(2-nonylanilino)ethanol
CID 160982770
2-phenyl-1-(2-propylanilino)propan-2-ol
CID 62375007
2-butyl-N-(2-cyclohexylethyl)aniline
CID 18361040

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-2-propylaniline?
The IUPAC name of N-(4,4-dimethylpentyl)-2-propylaniline (CID 114209394) is N-(4,4-dimethylpentyl)-2-propylaniline.
What is the SMILES notation for N-(4,4-dimethylpentyl)-2-propylaniline?
The canonical SMILES for N-(4,4-dimethylpentyl)-2-propylaniline is CCCc1ccccc1NCCCC(C)(C)C.
What is the InChIKey of N-(4,4-dimethylpentyl)-2-propylaniline?
The InChIKey is VHEAAVIOTCWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-5-9-14-10-6-7-11-15(14)17-13-8-12-16(2,3)4/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3.
What are the key properties of N-(4,4-dimethylpentyl)-2-propylaniline?
N-(4,4-dimethylpentyl)-2-propylaniline has a molecular weight of 233.40 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-2-propylaniline is sourced from PubChem (CID 114209394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).