(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C17H25NO — CID 14559525

IUPAC(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NCc1ccccc1
InChIInChI=1S/C17H25NO/c1-16(2)13-9-10-17(16,3)15(19)14(13)18-11-12-7-5-4-6-8-12/h4-8,13-15,18-19H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyPHZQEXSVDYACJG-ANQUJSFKSA-N
MW259.39 g/mol
LogP2.96
Rot. Bonds3

About (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 14559525) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID14559525
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NCc1ccccc1
InChIInChI=1S/C17H25NO/c1-16(2)13-9-10-17(16,3)15(19)14(13)18-11-12-7-5-4-6-8-12/h4-8,13-15,18-19H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyPHZQEXSVDYACJG-ANQUJSFKSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-norbornan-2-yl]-3-phenyl-prop-2-enamide
CID 10990214
(1R,3aR,4R,5S,7aR)-5-(benzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583076
N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-norbornan-2-yl]-3-phenyl-propanamide
CID 76320794
(1R,3aR,4S,5S,7aR)-5-(benzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71582966
3-(Benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 14559524
(2S,3S)-3-[3,5-bis(trifluoromethyl)anilino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 395325
1-((1-phenylethyl)amino)-3-(((1S,4R)-1,7,7-trimet
CID 18593468
3-(3,5-Dimethylphenylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 604866
3-[3,5-Bis(trifluoromethyl)anilino]-1,7,7-trimethyl-norbornan-2-ol
CID 496841
(1S,2R,4R)-1-[(4-fluorophenyl)methylamino]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 118194635
1-[(4-Fluorophenyl)methylamino]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 118200051
7,7-Dimethyl-1-[[4-(trifluoromethyl)phenyl]methylamino]bicyclo[2.2.1]heptan-2-ol
CID 118203252

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 14559525) is (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NCc1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is PHZQEXSVDYACJG-ANQUJSFKSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2)13-9-10-17(16,3)15(19)14(13)18-11-12-7-5-4-6-8-12/h4-8,13-15,18-19H,9-11H2,1-3H3/t13-,14-,15-,17+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 259.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(benzylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 14559525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).