(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene

C14H17N — CID 118951753

IUPAC(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC1C2C=C[C@H](C2)N1Cc1ccccc1
InChIInChI=1S/C14H17N/c1-11-13-7-8-14(9-13)15(11)10-12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3/t11?,13?,14-/m1/s1
InChIKeyUODCZKFJFLNXBN-UXUKBGGZSA-N
MW199.30 g/mol
LogP2.84
Rot. Bonds2

About (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene

(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 118951753) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID118951753
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC1C2C=C[C@H](C2)N1Cc1ccccc1
InChIInChI=1S/C14H17N/c1-11-13-7-8-14(9-13)15(11)10-12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3/t11?,13?,14-/m1/s1
InChIKeyUODCZKFJFLNXBN-UXUKBGGZSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 98462583
methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
(1S,2R,6S,7R)-3,5-dibenzyl-3,5-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 139065758
(2S,3S,5S,6R)-1-benzyl-2,5,6-trimethylpiperidin-3-amine
CID 95242096
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102324960
(2R,3S,4R,6S)-1-benzyl-2,4,6-trimethylpiperidin-3-amine
CID 124710393
(2S,3S,4S,6R)-1-benzyl-2,3,6-trimethylpiperidin-4-amine
CID 95242050
(2S,6S)-1-benzyl-2,6-dimethyl-4-phenylpiperidine
CID 10039279
methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 124747563
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene (CID 118951753) is (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene is CC1C2C=C[C@H](C2)N1Cc1ccccc1.
What is the InChIKey of (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is UODCZKFJFLNXBN-UXUKBGGZSA-N. The full InChI is InChI=1S/C14H17N/c1-11-13-7-8-14(9-13)15(11)10-12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3/t11?,13?,14-/m1/s1.
What are the key properties of (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene?
(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 199.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 118951753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).