N-(5,5-dimethylhexan-2-yl)-4-propylaniline

C17H29N — CID 114279897

IUPACN-(5,5-dimethylhexan-2-yl)-4-propylaniline
SMILESCCCc1ccc(NC(C)CCC(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-6-7-15-8-10-16(11-9-15)18-14(2)12-13-17(3,4)5/h8-11,14,18H,6-7,12-13H2,1-5H3
InChIKeyYGBQTLNWOXQQIK-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.27
Rot. Bonds6

About N-(5,5-dimethylhexan-2-yl)-4-propylaniline

N-(5,5-dimethylhexan-2-yl)-4-propylaniline (PubChem CID 114279897) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N-(5,5-dimethylhexan-2-yl)-4-propylaniline.

Molecular Properties

Compound NameN-(5,5-dimethylhexan-2-yl)-4-propylaniline
PubChem CID114279897
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN-(5,5-dimethylhexan-2-yl)-4-propylaniline
SMILESCCCc1ccc(NC(C)CCC(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-6-7-15-8-10-16(11-9-15)18-14(2)12-13-17(3,4)5/h8-11,14,18H,6-7,12-13H2,1-5H3
InChIKeyYGBQTLNWOXQQIK-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(pentan-2-ylamino)phenyl]ethanol
CID 61237126
N-(1-ethoxypropan-2-yl)-4-propylaniline
CID 115917220
N-[4-(furan-2-yl)butan-2-yl]-4-propylaniline
CID 43478896
4,4-dimethyl-1-(4-propylphenyl)pentan-1-ol
CID 114211492
4-(aminomethyl)-N-pentan-2-ylaniline
CID 107886094
N-(3-methylpentan-2-yl)-4-propylaniline
CID 43096096
N-(1-phenylethyl)-4-propylaniline
CID 43078217
N-[2-(4-chlorophenyl)ethyl]-5,5-dimethylhexan-2-amine
CID 114279894
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
1-(4-propylanilino)propan-2-ol
CID 60884974
4-tert-butyl-N-octan-2-ylaniline
CID 43129735

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylhexan-2-yl)-4-propylaniline?
The IUPAC name of N-(5,5-dimethylhexan-2-yl)-4-propylaniline (CID 114279897) is N-(5,5-dimethylhexan-2-yl)-4-propylaniline.
What is the SMILES notation for N-(5,5-dimethylhexan-2-yl)-4-propylaniline?
The canonical SMILES for N-(5,5-dimethylhexan-2-yl)-4-propylaniline is CCCc1ccc(NC(C)CCC(C)(C)C)cc1.
What is the InChIKey of N-(5,5-dimethylhexan-2-yl)-4-propylaniline?
The InChIKey is YGBQTLNWOXQQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-6-7-15-8-10-16(11-9-15)18-14(2)12-13-17(3,4)5/h8-11,14,18H,6-7,12-13H2,1-5H3.
What are the key properties of N-(5,5-dimethylhexan-2-yl)-4-propylaniline?
N-(5,5-dimethylhexan-2-yl)-4-propylaniline has a molecular weight of 247.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylhexan-2-yl)-4-propylaniline is sourced from PubChem (CID 114279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).