N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide

C14H19N3O — CID 172548745

IUPACN-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCCN)cc1
InChIInChI=1S/C14H19N3O/c15-9-1-2-11-17-14(18)13-7-5-12(6-8-13)4-3-10-16/h5-8H,1-2,9-11,15-16H2,(H,17,18)
InChIKeyAISPJPOCAGVXDV-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.47
Rot. Bonds5

About N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide

N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide (PubChem CID 172548745) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
PubChem CID172548745
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCCCCN)cc1
InChIInChI=1S/C14H19N3O/c15-9-1-2-11-17-14(18)13-7-5-12(6-8-13)4-3-10-16/h5-8H,1-2,9-11,15-16H2,(H,17,18)
InChIKeyAISPJPOCAGVXDV-UHFFFAOYSA-N
XLogP0.47
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-aminobutyl)-5-[4-(3-aminoprop-1-ynyl)phenyl]furan-2-carboxamide
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4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
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CID 62979614
4-(3-aminoprop-1-ynyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106406896
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N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide?
The IUPAC name of N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide (CID 172548745) is N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide.
What is the SMILES notation for N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide?
The canonical SMILES for N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide is NCC#Cc1ccc(C(=O)NCCCCN)cc1.
What is the InChIKey of N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide?
The InChIKey is AISPJPOCAGVXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-9-1-2-11-17-14(18)13-7-5-12(6-8-13)4-3-10-16/h5-8H,1-2,9-11,15-16H2,(H,17,18).
What are the key properties of N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide?
N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide has a molecular weight of 245.33 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide is sourced from PubChem (CID 172548745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).