N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H20N2O — CID 60802889

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C17H20N2O/c18-9-1-2-12-4-7-15(8-5-12)19-17(20)16-11-13-3-6-14(16)10-13/h4-5,7-8,13-14,16H,3,6,9-11,18H2,(H,19,20)
InChIKeyIMUFQHDQOFINAY-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.37
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 60802889) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID60802889
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C17H20N2O/c18-9-1-2-12-4-7-15(8-5-12)19-17(20)16-11-13-3-6-14(16)10-13/h4-5,7-8,13-14,16H,3,6,9-11,18H2,(H,19,20)
InChIKeyIMUFQHDQOFINAY-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-hydroxyprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60805037
N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60803415
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7101788
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 114310290
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
N-[4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124816
(1S,2S,4S)-N-(4-butylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7102723
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 60802889) is N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is NCC#Cc1ccc(NC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IMUFQHDQOFINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c18-9-1-2-12-4-7-15(8-5-12)19-17(20)16-11-13-3-6-14(16)10-13/h4-5,7-8,13-14,16H,3,6,9-11,18H2,(H,19,20).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[4-(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-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 60802889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).