2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol

C16H32N2O3 — CID 11868345

IUPAC2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO
InChIInChI=1S/C16H32N2O3/c1-15(2)12-4-5-16(15,3)14(13(12)17-6-9-19)18(7-10-20)8-11-21/h12-14,17,19-21H,4-11H2,1-3H3/t12-,13+,14+,16+/m0/s1
InChIKeyZYCSCYZDDHQTMB-DSJMHWKBSA-N
MW300.44 g/mol
LogP0.05
Rot. Bonds8

About 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol

2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol (PubChem CID 11868345) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol
PubChem CID11868345
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO
InChIInChI=1S/C16H32N2O3/c1-15(2)12-4-5-16(15,3)14(13(12)17-6-9-19)18(7-10-20)8-11-21/h12-14,17,19-21H,4-11H2,1-3H3/t12-,13+,14+,16+/m0/s1
InChIKeyZYCSCYZDDHQTMB-DSJMHWKBSA-N
XLogP0.05
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol?
The IUPAC name of 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol (CID 11868345) is 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol.
What is the SMILES notation for 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol?
The canonical SMILES for 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol is CC1(C)[C@H]2CC[C@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO.
What is the InChIKey of 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol?
The InChIKey is ZYCSCYZDDHQTMB-DSJMHWKBSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-15(2)12-4-5-16(15,3)14(13(12)17-6-9-19)18(7-10-20)8-11-21/h12-14,17,19-21H,4-11H2,1-3H3/t12-,13+,14+,16+/m0/s1.
What are the key properties of 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol?
2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol has a molecular weight of 300.44 g/mol, XLogP of 0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol is sourced from PubChem (CID 11868345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).