N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine

C16H28N2O2S — CID 98220464

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C16H28N2O2S/c1-21(19,20)9-8-18-6-4-16(5-7-18)17-12-15-11-13-2-3-14(15)10-13/h2-3,13-17H,4-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyNAWUVXZLACYXJK-KKUMJFAQSA-N
MW312.48 g/mol
LogP1.30
Rot. Bonds6

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 98220464) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID98220464
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C16H28N2O2S/c1-21(19,20)9-8-18-6-4-16(5-7-18)17-12-15-11-13-2-3-14(15)10-13/h2-3,13-17H,4-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyNAWUVXZLACYXJK-KKUMJFAQSA-N
XLogP1.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylpiperidin-4-amine
CID 124527653
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-tert-butylpiperidin-4-amine
CID 54866698
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]cyclobutanamine
CID 130608680
cis-(1S,3R)-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methylsulfonylcyclohexan-1-amine
CID 98220516
1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one
CID 98233747
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-methylcyclobutan-1-amine
CID 130666268
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 75378004
N-(2-methylsulfonylethyl)-1-propylpiperidin-4-amine
CID 60920378
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,3-dimethylpiperidin-4-amine
CID 113253498
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 98220392
N-(cyclopropylmethyl)-1-(2-ethylsulfonylethyl)piperidin-4-amine;hydrochloride
CID 119926349
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine (CID 98220464) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine is CS(=O)(=O)CCN1CCC(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is NAWUVXZLACYXJK-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-21(19,20)9-8-18-6-4-16(5-7-18)17-12-15-11-13-2-3-14(15)10-13/h2-3,13-17H,4-12H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine has a molecular weight of 312.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 98220464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).