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

C16H23N — CID 98517097

IUPAC(1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine
SMILESCN[C@]1(c2ccccc2)[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C16H23N/c1-15(2)13-9-10-14(11-13)16(15,17-3)12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyMBNREHLXPVRRJY-OFQRWUPVSA-N
MW229.37 g/mol
LogP3.56
Rot. Bonds2

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

(1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine (PubChem CID 98517097) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine
PubChem CID98517097
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine
SMILESCN[C@]1(c2ccccc2)[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C16H23N/c1-15(2)13-9-10-14(11-13)16(15,17-3)12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyMBNREHLXPVRRJY-OFQRWUPVSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N,2,3,3-tetramethylbicyclo[2.2.2]octan-2-amine
CID 14706528
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
(1S,2R,4R)-1,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptan-2-amine
CID 22629760
trans-(1R,3R)-N,2,2-trimethyl-3-phenoxycyclobutan-1-amine
CID 97041991
N-benzyl-2,2-dimethyladamantan-1-amine
CID 71452180
3,6-dimethyl-3,6-diphenylcyclohexa-1,4-diene
CID 618605
(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 118194633
1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 118200054
(1-methyl-4-phenylcyclohexyl)benzene
CID 164683262
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011
cyclohexane;N-methyl-1-phenylcyclopropan-1-amine
CID 156796665

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine (CID 98517097) is (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine is CN[C@]1(c2ccccc2)[C@H]2CC[C@@H](C2)C1(C)C.
What is the InChIKey of (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is MBNREHLXPVRRJY-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H23N/c1-15(2)13-9-10-14(11-13)16(15,17-3)12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine?
(1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 229.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 98517097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).