(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine

C22H28N2O2 — CID 126505639

IUPAC(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine
SMILESCOc1ccc(CN[C@@H]2[C@H]3CC[C@@H]2N(Cc2ccccc2)C3)c(OC)c1
InChIInChI=1S/C22H28N2O2/c1-25-19-10-8-17(21(12-19)26-2)13-23-22-18-9-11-20(22)24(15-18)14-16-6-4-3-5-7-16/h3-8,10,12,18,20,22-23H,9,11,13-15H2,1-2H3/t18-,20-,22+/m0/s1
InChIKeyCYTHMHILQYWDRR-RCZSKKKRSA-N
MW352.48 g/mol
LogP3.46
Rot. Bonds7

About (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine

(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine (PubChem CID 126505639) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine.

Molecular Properties

Compound Name(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine
PubChem CID126505639
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine
SMILESCOc1ccc(CN[C@@H]2[C@H]3CC[C@@H]2N(Cc2ccccc2)C3)c(OC)c1
InChIInChI=1S/C22H28N2O2/c1-25-19-10-8-17(21(12-19)26-2)13-23-22-18-9-11-20(22)24(15-18)14-16-6-4-3-5-7-16/h3-8,10,12,18,20,22-23H,9,11,13-15H2,1-2H3/t18-,20-,22+/m0/s1
InChIKeyCYTHMHILQYWDRR-RCZSKKKRSA-N
XLogP3.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine with MolForge

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Related Compounds

(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
1-(2,4-dimethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708945
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
N-(1-benzylpiperidin-3-yl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55644626
N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442
N-benzyl-2-methyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 130382138
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
(2S,3S)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 2852810
2-[(2,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62365081

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine?
The IUPAC name of (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine (CID 126505639) is (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine.
What is the SMILES notation for (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine?
The canonical SMILES for (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine is COc1ccc(CN[C@@H]2[C@H]3CC[C@@H]2N(Cc2ccccc2)C3)c(OC)c1.
What is the InChIKey of (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine?
The InChIKey is CYTHMHILQYWDRR-RCZSKKKRSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-25-19-10-8-17(21(12-19)26-2)13-23-22-18-9-11-20(22)24(15-18)14-16-6-4-3-5-7-16/h3-8,10,12,18,20,22-23H,9,11,13-15H2,1-2H3/t18-,20-,22+/m0/s1.
What are the key properties of (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine?
(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine has a molecular weight of 352.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine is sourced from PubChem (CID 126505639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).