3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol

C31H43NO — CID 163088220

IUPAC3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol
SMILESCCNCc1ccccc1Cc1cc(O)cc(C[C@H]2CCC[C@H]([C@@]3(C)C=CC[C@H](C)C3)C2)c1
InChIInChI=1S/C31H43NO/c1-4-32-22-28-12-6-5-11-27(28)17-26-16-25(19-30(33)20-26)15-24-10-7-13-29(18-24)31(3)14-8-9-23(2)21-31/h5-6,8,11-12,14,16,19-20,23-24,29,32-33H,4,7,9-10,13,15,17-18,21-22H2,1-3H3/t23-,24+,29-,31-/m0/s1
InChIKeyBAMHUWBHGBFMIO-OKABYJMHSA-N
MW445.69 g/mol
LogP7.43
Rot. Bonds8

About 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol

3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol (PubChem CID 163088220) has the molecular formula C31H43NO and a molecular weight of 445.69 g/mol. Its IUPAC name is 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol
PubChem CID163088220
Molecular FormulaC31H43NO
Molecular Weight445.69 g/mol
Exact Mass445.33
IUPAC Name3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol
SMILESCCNCc1ccccc1Cc1cc(O)cc(C[C@H]2CCC[C@H]([C@@]3(C)C=CC[C@H](C)C3)C2)c1
InChIInChI=1S/C31H43NO/c1-4-32-22-28-12-6-5-11-27(28)17-26-16-25(19-30(33)20-26)15-24-10-7-13-29(18-24)31(3)14-8-9-23(2)21-31/h5-6,8,11-12,14,16,19-20,23-24,29,32-33H,4,7,9-10,13,15,17-18,21-22H2,1-3H3/t23-,24+,29-,31-/m0/s1
InChIKeyBAMHUWBHGBFMIO-OKABYJMHSA-N
XLogP7.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol
CID 162937250
3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol
CID 162836197
3-[(2R,4aR,6S,10bS)-2-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-6-yl]-5-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]phenol
CID 162841917
3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol
CID 162924785
(3S,5S)-3-cyclohexyl-3,5-dimethylcyclohexene
CID 162832197
10-(1,5-dimethylcyclohex-2-en-1-yl)-17-methyl-14,15-dithia-18-azapentacyclo[17.6.2.12,6.18,12.020,25]nonacosa-2,4,6(29),20,22,24-hexaen-4-ol
CID 163100984
N-[[2-[[cyclohexylmethyl(methyl)amino]methyl]phenyl]methyl]ethanamine
CID 62413781
5-(cyclopropylmethyl)benzene-1,3-diol
CID 89372434
2-(ethylaminomethyl)phenol
CID 12995218
1,3,5-tris(cyclohexylmethyl)benzene
CID 157164571
N-[(2-cyclohexyloxyphenyl)methyl]ethanamine
CID 43277237
N-[[2-(1-adamantyl)phenyl]methyl]ethanamine;hydrochloride
CID 175237444

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol?
The IUPAC name of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol (CID 163088220) is 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol.
What is the SMILES notation for 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol?
The canonical SMILES for 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol is CCNCc1ccccc1Cc1cc(O)cc(C[C@H]2CCC[C@H]([C@@]3(C)C=CC[C@H](C)C3)C2)c1.
What is the InChIKey of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol?
The InChIKey is BAMHUWBHGBFMIO-OKABYJMHSA-N. The full InChI is InChI=1S/C31H43NO/c1-4-32-22-28-12-6-5-11-27(28)17-26-16-25(19-30(33)20-26)15-24-10-7-13-29(18-24)31(3)14-8-9-23(2)21-31/h5-6,8,11-12,14,16,19-20,23-24,29,32-33H,4,7,9-10,13,15,17-18,21-22H2,1-3H3/t23-,24+,29-,31-/m0/s1.
What are the key properties of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol?
3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol has a molecular weight of 445.69 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(ethylaminomethyl)phenyl]methyl]phenol is sourced from PubChem (CID 163088220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).