(1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine

C19H29N — CID 115400894

IUPAC(1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCc1ccccc1CCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C19H29N/c1-14-7-5-6-8-15(14)10-12-20-17-18(2,3)16-9-11-19(17,4)13-16/h5-8,16-17,20H,9-13H2,1-4H3/t16-,17?,19+/m0/s1
InChIKeyDNXSIHAAVLIUDL-LVLJQFTKSA-N
MW271.45 g/mol
LogP4.34
Rot. Bonds4

About (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine

(1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 115400894) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID115400894
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
SMILESCc1ccccc1CCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C19H29N/c1-14-7-5-6-8-15(14)10-12-20-17-18(2,3)16-9-11-19(17,4)13-16/h5-8,16-17,20H,9-13H2,1-4H3/t16-,17?,19+/m0/s1
InChIKeyDNXSIHAAVLIUDL-LVLJQFTKSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4S)-1,3,3-trimethyl-N-(2-pyridin-4-ylethyl)bicyclo[2.2.1]heptan-2-amine
CID 115400223
3,3-dimethyl-N-[2-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 79763760
N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82819008
N',N'-di(propan-2-yl)-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
CID 115400247
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694
N'-methyl-N'-propan-2-yl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040859
N-[2-(2-methylphenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903710
2-phenyl-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol
CID 115400798
3-ethoxy-2,2-dimethyl-N-[2-(2-methylphenyl)ethyl]cyclobutan-1-amine
CID 79763220
2-methyl-N-[2-(2-methylphenyl)ethyl]thian-3-amine
CID 79956706
N-[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]methanesulfonamide
CID 103894738
N-[2-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 79763308

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine (CID 115400894) is (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine is Cc1ccccc1CCNC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is DNXSIHAAVLIUDL-LVLJQFTKSA-N. The full InChI is InChI=1S/C19H29N/c1-14-7-5-6-8-15(14)10-12-20-17-18(2,3)16-9-11-19(17,4)13-16/h5-8,16-17,20H,9-13H2,1-4H3/t16-,17?,19+/m0/s1.
What are the key properties of (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine?
(1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 271.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,3,3-trimethyl-N-[2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).