(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine

C16H23NO — CID 784416

IUPAC(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc(CCN[C@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H23NO/c1-18-15-6-3-12(4-7-15)8-9-17-16-11-13-2-5-14(16)10-13/h3-4,6-7,13-14,16-17H,2,5,8-11H2,1H3/t13-,14+,16-/m0/s1
InChIKeyCQDHZRSBKWNOFL-LZWOXQAQSA-N
MW245.37 g/mol
LogP3.02
Rot. Bonds5

About (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine

(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 784416) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID784416
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc(CCN[C@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H23NO/c1-18-15-6-3-12(4-7-15)8-9-17-16-11-13-2-5-14(16)10-13/h3-4,6-7,13-14,16-17H,2,5,8-11H2,1H3/t13-,14+,16-/m0/s1
InChIKeyCQDHZRSBKWNOFL-LZWOXQAQSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine
CID 59101629
(2R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine
CID 102451232
N-[2-(4-methoxyphenyl)ethyl]adamantan-2-amine
CID 783887
N-[(3,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 23736358
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18107457
trans-(1R,2R)-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 791634
N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 43082252
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103775345
N-[2-(3-fluorophenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 61309344
N-[2-(4-methoxyphenyl)ethyl]cyclohexanamine;hydrochloride
CID 23106150
N-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 104695103
2-[2-(4-methoxyphenyl)ethyl]adamantane
CID 158701742

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine (CID 784416) is (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine is COc1ccc(CCN[C@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is CQDHZRSBKWNOFL-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H23NO/c1-18-15-6-3-12(4-7-15)8-9-17-16-11-13-2-5-14(16)10-13/h3-4,6-7,13-14,16-17H,2,5,8-11H2,1H3/t13-,14+,16-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 245.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 784416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).