3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide

C18H30N2O — CID 119775743

IUPAC3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCCCCC(C)(C)C)C(N)c1ccccc1
InChIInChI=1S/C18H30N2O/c1-14(16(19)15-10-6-5-7-11-15)17(21)20-13-9-8-12-18(2,3)4/h5-7,10-11,14,16H,8-9,12-13,19H2,1-4H3,(H,20,21)
InChIKeyOCEFWKNTCCCTDE-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.66
Rot. Bonds7

About 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide

3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide (PubChem CID 119775743) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
PubChem CID119775743
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCCCCC(C)(C)C)C(N)c1ccccc1
InChIInChI=1S/C18H30N2O/c1-14(16(19)15-10-6-5-7-11-15)17(21)20-13-9-8-12-18(2,3)4/h5-7,10-11,14,16H,8-9,12-13,19H2,1-4H3,(H,20,21)
InChIKeyOCEFWKNTCCCTDE-UHFFFAOYSA-N
XLogP3.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(5-hydroxypentyl)-2-methyl-3-phenylpropanamide
CID 107317767
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929
3-amino-N-(4-methoxybutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119722375
methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
CID 119686216
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
3-amino-N-(5,5-dimethylhexyl)-3-phenylpropanamide
CID 119951271
3-amino-2-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]propanamide;dihydrochloride
CID 119874678
3-amino-N-(5,5-dimethylhexyl)-2-methylbutanamide
CID 120500484
3-amino-N-(5,5-dimethylhexyl)-3-phenylpropanamide;hydrochloride
CID 119951270
3-amino-2-methyl-N-(2-methyl-2-phenylpropyl)-3-phenylpropanamide
CID 119724309
3-amino-N-(3-butoxypropyl)-2-methyl-3-phenylpropanamide
CID 115737917

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide (CID 119775743) is 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide is CC(C(=O)NCCCCC(C)(C)C)C(N)c1ccccc1.
What is the InChIKey of 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide?
The InChIKey is OCEFWKNTCCCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(16(19)15-10-6-5-7-11-15)17(21)20-13-9-8-12-18(2,3)4/h5-7,10-11,14,16H,8-9,12-13,19H2,1-4H3,(H,20,21).
What are the key properties of 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide?
3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide has a molecular weight of 290.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 119775743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).