N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide

C17H22N2O2 — CID 65160457

IUPACN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
SMILESCc1cc(C#CCN)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C17H22N2O2/c1-13-12-14(4-2-10-18)6-8-16(13)19-17(20)9-7-15-5-3-11-21-15/h6,8,12,15H,3,5,7,9-11,18H2,1H3,(H,19,20)
InChIKeyXTRYDUGZGOWVQU-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.20
Rot. Bonds4

About N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide (PubChem CID 65160457) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
PubChem CID65160457
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
SMILESCc1cc(C#CCN)ccc1NC(=O)CCC1CCCO1
InChIInChI=1S/C17H22N2O2/c1-13-12-14(4-2-10-18)6-8-16(13)19-17(20)9-7-15-5-3-11-21-15/h6,8,12,15H,3,5,7,9-11,18H2,1H3,(H,19,20)
InChIKeyXTRYDUGZGOWVQU-UHFFFAOYSA-N
XLogP2.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63951302
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
CID 62589692
3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157203
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-propoxypropanamide
CID 62715476
N-(4-amino-2-methoxyphenyl)-3-(oxolan-2-yl)propanamide
CID 65152231
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(furan-2-yl)propanamide
CID 60814390
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181388
N-(4-cyano-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 104848977
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-(oxan-2-yl)propanamide
CID 63951171

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide (CID 65160457) is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide is Cc1cc(C#CCN)ccc1NC(=O)CCC1CCCO1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide?
The InChIKey is XTRYDUGZGOWVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-12-14(4-2-10-18)6-8-16(13)19-17(20)9-7-15-5-3-11-21-15/h6,8,12,15H,3,5,7,9-11,18H2,1H3,(H,19,20).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide?
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide has a molecular weight of 286.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 65160457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).