N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide

C16H23ClN2O2 — CID 109016092

IUPACN-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
SMILESCc1cc(C)c(NC(=O)CCNCC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O2/c1-11-8-12(2)16(14(17)9-11)19-15(20)5-6-18-10-13-4-3-7-21-13/h8-9,13,18H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyBASIVMADTFWJEE-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.05
Rot. Bonds6

About N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide

N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide (PubChem CID 109016092) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
PubChem CID109016092
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
SMILESCc1cc(C)c(NC(=O)CCNCC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O2/c1-11-8-12(2)16(14(17)9-11)19-15(20)5-6-18-10-13-4-3-7-21-13/h8-9,13,18H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyBASIVMADTFWJEE-UHFFFAOYSA-N
XLogP3.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016069
N-(2,5-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016066
N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016147
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
N-(2-chloro-4,6-dimethylphenyl)-3-(cyclopentylamino)propanamide
CID 109013703
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113160309
N-(2,6-diethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016078
2-(oxan-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 110419575
N-(2-chloro-4,6-dimethylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 42908077
N-(4-ethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016072
N-[[(2S)-oxolan-2-yl]methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 2291222
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide (CID 109016092) is N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide is Cc1cc(C)c(NC(=O)CCNCC2CCCO2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide?
The InChIKey is BASIVMADTFWJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-8-12(2)16(14(17)9-11)19-15(20)5-6-18-10-13-4-3-7-21-13/h8-9,13,18H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide?
N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide has a molecular weight of 310.82 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethylamino)propanamide is sourced from PubChem (CID 109016092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).