2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide

C14H18N2O2 — CID 131900582

IUPAC2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNCc1ccc(C#CCO)cc1
InChIInChI=1S/C14H18N2O2/c1-16(2)14(18)11-15-10-13-7-5-12(6-8-13)4-3-9-17/h5-8,15,17H,9-11H2,1-2H3
InChIKeyKRNMPJQOVMJKAF-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.21
Rot. Bonds4

About 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide

2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide (PubChem CID 131900582) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide
PubChem CID131900582
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNCc1ccc(C#CCO)cc1
InChIInChI=1S/C14H18N2O2/c1-16(2)14(18)11-15-10-13-7-5-12(6-8-13)4-3-9-17/h5-8,15,17H,9-11H2,1-2H3
InChIKeyKRNMPJQOVMJKAF-UHFFFAOYSA-N
XLogP0.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.21
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

methyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 43214630
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methylamino]acetamide
CID 62995684
2-[(4-cyanophenyl)methylamino]-N-methyl-N-propan-2-ylacetamide
CID 54936321
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 60824309
4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]-N-methylbenzamide
CID 104923328
2-[(1-ethylpyrrol-3-yl)methylamino]-N,N-dimethylacetamide
CID 66397768
3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 80641037
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922411
2-[(3-chloro-2-hydroxyphenyl)methylamino]-N,N-dimethylacetamide
CID 112568736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide (CID 131900582) is 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CNCc1ccc(C#CCO)cc1.
What is the InChIKey of 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide?
The InChIKey is KRNMPJQOVMJKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2)14(18)11-15-10-13-7-5-12(6-8-13)4-3-9-17/h5-8,15,17H,9-11H2,1-2H3.
What are the key properties of 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide?
2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide has a molecular weight of 246.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 131900582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).