1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine

C20H28N2 — CID 1270783

IUPAC1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
SMILESCc1ccccc1CN1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C20H28N2/c1-16-4-2-3-5-19(16)14-21-8-10-22(11-9-21)15-20-13-17-6-7-18(20)12-17/h2-7,17-18,20H,8-15H2,1H3/t17-,18+,20-/m1/s1
InChIKeyDPCQQPCWHPGDFM-WSTZPKSXSA-N
MW296.46 g/mol
LogP3.32
Rot. Bonds4

About 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine (PubChem CID 1270783) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
PubChem CID1270783
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
SMILESCc1ccccc1CN1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C20H28N2/c1-16-4-2-3-5-19(16)14-21-8-10-22(11-9-21)15-20-13-17-6-7-18(20)12-17/h2-7,17-18,20H,8-15H2,1H3/t17-,18+,20-/m1/s1
InChIKeyDPCQQPCWHPGDFM-WSTZPKSXSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 99735157
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2900084
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17385146
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methylphenyl)piperidine
CID 11529266
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 18389761
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 18389231
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 92752948
2-[[1-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperidin-4-yl]methyl]aniline
CID 162012826
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 787049
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine (CID 1270783) is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine is Cc1ccccc1CN1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine?
The InChIKey is DPCQQPCWHPGDFM-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H28N2/c1-16-4-2-3-5-19(16)14-21-8-10-22(11-9-21)15-20-13-17-6-7-18(20)12-17/h2-7,17-18,20H,8-15H2,1H3/t17-,18+,20-/m1/s1.
What are the key properties of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine?
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine has a molecular weight of 296.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine is sourced from PubChem (CID 1270783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).