N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H20N2O — CID 60803415

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNCC#Cc1cccc(NC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C17H20N2O/c18-8-2-4-12-3-1-5-15(10-12)19-17(20)16-11-13-6-7-14(16)9-13/h1,3,5,10,13-14,16H,6-9,11,18H2,(H,19,20)
InChIKeySXACKFFIPGCFNA-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.37
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 60803415) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID60803415
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNCC#Cc1cccc(NC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C17H20N2O/c18-8-2-4-12-3-1-5-15(10-12)19-17(20)16-11-13-6-7-14(16)9-13/h1,3,5,10,13-14,16H,6-9,11,18H2,(H,19,20)
InChIKeySXACKFFIPGCFNA-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60802889
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181380
N-[4-(3-hydroxyprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60805037
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
N-[3-(3-aminoprop-1-ynyl)phenyl]oxolane-2-carboxamide
CID 60803928
N-[3-(methylaminomethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 43601787
(1R,2R,4S)-N-(3-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878071
ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
CID 129377005
(1R,2R,4S)-N-pyridin-3-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 790200
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 60803415) is N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is NCC#Cc1cccc(NC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SXACKFFIPGCFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c18-8-2-4-12-3-1-5-15(10-12)19-17(20)16-11-13-6-7-14(16)9-13/h1,3,5,10,13-14,16H,6-9,11,18H2,(H,19,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 268.36 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 60803415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).