3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol

C16H31NO — CID 113302762

IUPAC3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C16H31NO/c1-5-12(7-9-18)11-17-14-15(2,3)13-6-8-16(14,4)10-13/h12-14,17-18H,5-11H2,1-4H3/t12?,13-,14?,16+/m0/s1
InChIKeyWRYNBYRXAVOPPX-NQKKVCCDSA-N
MW253.43 g/mol
LogP3.20
Rot. Bonds6

About 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol

3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol (PubChem CID 113302762) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol
PubChem CID113302762
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C16H31NO/c1-5-12(7-9-18)11-17-14-15(2,3)13-6-8-16(14,4)10-13/h12-14,17-18H,5-11H2,1-4H3/t12?,13-,14?,16+/m0/s1
InChIKeyWRYNBYRXAVOPPX-NQKKVCCDSA-N
XLogP3.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol with MolForge

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Related Compounds

3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
CID 115400216
N-(2,4-dimethylpentyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 114200148
2-amino-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoic acid
CID 64581252
1,3,3-trimethyl-N-(2-methylidenebutyl)bicyclo[2.2.1]heptan-2-amine
CID 66047372
2-methyl-1-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-ol
CID 115400209
2-methyl-1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-ol
CID 65108207
3-(aminomethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanamide
CID 81079148
(1R,4S)-1,3,3-trimethyl-N-(2-phenylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 115400383
4,4-dimethyl-1-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]cyclohexan-1-ol
CID 115400849
[1-[[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]cyclohexyl]methanol
CID 81418548
(1R,4S)-1,3,3-trimethyl-N-(3-methyl-2-pyrrolidin-1-ylbutyl)bicyclo[2.2.1]heptan-2-amine
CID 115400409
(1R,4S)-1,3,3-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 115400230

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol (CID 113302762) is 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol is CCC(CCO)CNC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol?
The InChIKey is WRYNBYRXAVOPPX-NQKKVCCDSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-12(7-9-18)11-17-14-15(2,3)13-6-8-16(14,4)10-13/h12-14,17-18H,5-11H2,1-4H3/t12?,13-,14?,16+/m0/s1.
What are the key properties of 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol?
3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]pentan-1-ol is sourced from PubChem (CID 113302762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).