(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride

C18H28ClNO — CID 23619995

IUPAC(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
SMILESCOc1ccc(CN[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1.Cl
InChIInChI=1S/C18H27NO.ClH/c1-17(2)14-9-10-18(17,3)16(11-14)19-12-13-5-7-15(20-4)8-6-13;/h5-8,14,16,19H,9-12H2,1-4H3;1H/t14-,16+,18+;/m0./s1
InChIKeyHJDMTYZZZKYMON-QUQDROCISA-N
MW309.88 g/mol
LogP4.42
Rot. Bonds4

About (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride

(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride (PubChem CID 23619995) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride.

Molecular Properties

Compound Name(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
PubChem CID23619995
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
SMILESCOc1ccc(CN[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1.Cl
InChIInChI=1S/C18H27NO.ClH/c1-17(2)14-9-10-18(17,3)16(11-14)19-12-13-5-7-15(20-4)8-6-13;/h5-8,14,16,19H,9-12H2,1-4H3;1H/t14-,16+,18+;/m0./s1
InChIKeyHJDMTYZZZKYMON-QUQDROCISA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43220941
1,7,7-trimethyl-N-(pyridin-4-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222723
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
CID 65347721
N-methyl-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzamide
CID 78849595
1,7,7-trimethyl-N-(1H-pyrrol-3-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 66408508
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 81368051
N-[1-(4-methoxyphenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43683824
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
1,7,7-trimethyl-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222733
N-[(5-ethylthiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 55221859
N-(2,4-dimethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63418869
2-[2,6-dimethoxy-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenoxy]acetamide
CID 47013658

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride?
The IUPAC name of (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride (CID 23619995) is (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride.
What is the SMILES notation for (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride?
The canonical SMILES for (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride is COc1ccc(CN[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1.Cl.
What is the InChIKey of (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride?
The InChIKey is HJDMTYZZZKYMON-QUQDROCISA-N. The full InChI is InChI=1S/C18H27NO.ClH/c1-17(2)14-9-10-18(17,3)16(11-14)19-12-13-5-7-15(20-4)8-6-13;/h5-8,14,16,19H,9-12H2,1-4H3;1H/t14-,16+,18+;/m0./s1.
What are the key properties of (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride?
(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride has a molecular weight of 309.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride is sourced from PubChem (CID 23619995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).