N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide

C16H21N3O — CID 79161452

IUPACN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCN(Cc1ccc(C#CCN)cc1)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O/c1-18(16(20)19-11-2-3-12-19)13-15-8-6-14(7-9-15)5-4-10-17/h6-9H,2-3,10-13,17H2,1H3
InChIKeyRRRFLQSKIYLJCX-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.64
Rot. Bonds2

About N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 79161452) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
PubChem CID79161452
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCN(Cc1ccc(C#CCN)cc1)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O/c1-18(16(20)19-11-2-3-12-19)13-15-8-6-14(7-9-15)5-4-10-17/h6-9H,2-3,10-13,17H2,1H3
InChIKeyRRRFLQSKIYLJCX-UHFFFAOYSA-N
XLogP1.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-cyclopropyl-N-methylpropanamide
CID 83149693
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969418
N-methyl-N-[(4-methylphenyl)methyl]morpholine-4-carboxamide
CID 115575680
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 81061798
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide (CID 79161452) is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide is CN(Cc1ccc(C#CCN)cc1)C(=O)N1CCCC1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is RRRFLQSKIYLJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18(16(20)19-11-2-3-12-19)13-15-8-6-14(7-9-15)5-4-10-17/h6-9H,2-3,10-13,17H2,1H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 79161452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).