N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide

C18H26N2O — CID 63832250

IUPACN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
SMILESCc1ccc(C#CCN)cc1NC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C18H26N2O/c1-13-8-9-15(7-6-10-19)12-16(13)20-17(21)11-14(2)18(3,4)5/h8-9,12,14H,10-11,19H2,1-5H3,(H,20,21)
InChIKeyONXBOGYJISWBQP-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.32
Rot. Bonds3

About N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide (PubChem CID 63832250) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
PubChem CID63832250
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
SMILESCc1ccc(C#CCN)cc1NC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C18H26N2O/c1-13-8-9-15(7-6-10-19)12-16(13)20-17(21)11-14(2)18(3,4)5/h8-9,12,14H,10-11,19H2,1-5H3,(H,20,21)
InChIKeyONXBOGYJISWBQP-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
CID 60814231
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 86938339
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
CID 60814387
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-propan-2-yloxyacetamide
CID 112603664
5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
CID 114812083
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide (CID 63832250) is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide is Cc1ccc(C#CCN)cc1NC(=O)CC(C)C(C)(C)C.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide?
The InChIKey is ONXBOGYJISWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13-8-9-15(7-6-10-19)12-16(13)20-17(21)11-14(2)18(3,4)5/h8-9,12,14H,10-11,19H2,1-5H3,(H,20,21).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide?
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide has a molecular weight of 286.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63832250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).