4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid

C17H21NO2 — CID 122034993

IUPAC4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C17H21NO2/c19-17(20)14-4-1-12(2-5-14)11-18-8-7-16-10-13-3-6-15(16)9-13/h1-6,13,15-16,18H,7-11H2,(H,19,20)/t13-,15+,16?/m1/s1
InChIKeyMPZHNGVJHYBPOR-YISXUXMPSA-N
MW271.36 g/mol
LogP3.08
Rot. Bonds6

About 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid

4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid (PubChem CID 122034993) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid
PubChem CID122034993
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C17H21NO2/c19-17(20)14-4-1-12(2-5-14)11-18-8-7-16-10-13-3-6-15(16)9-13/h1-6,13,15-16,18H,7-11H2,(H,19,20)/t13-,15+,16?/m1/s1
InChIKeyMPZHNGVJHYBPOR-YISXUXMPSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
CID 122034931
4-[(2-bicyclo[2.2.1]hept-5-enylmethylamino)methyl]-N,N-dimethylaniline
CID 43225497
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
CID 43774822
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid (CID 122034993) is 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCC2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid?
The InChIKey is MPZHNGVJHYBPOR-YISXUXMPSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(20)14-4-1-12(2-5-14)11-18-8-7-16-10-13-3-6-15(16)9-13/h1-6,13,15-16,18H,7-11H2,(H,19,20)/t13-,15+,16?/m1/s1.
What are the key properties of 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid?
4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122034993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).