(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol

C19H35NO — CID 70325290

IUPAC(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol
SMILESCC[C@@H]1CCC=C(CC[C@H](O)C2CCC(CNC)CC2)C1
InChIInChI=1S/C19H35NO/c1-3-15-5-4-6-16(13-15)9-12-19(21)18-10-7-17(8-11-18)14-20-2/h6,15,17-21H,3-5,7-14H2,1-2H3/t15-,17?,18?,19+/m1/s1
InChIKeySPTTUKIOWKXSMH-HJZRJOMTSA-N
MW293.50 g/mol
LogP4.29
Rot. Bonds7

About (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol

(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol (PubChem CID 70325290) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol
PubChem CID70325290
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol
SMILESCC[C@@H]1CCC=C(CC[C@H](O)C2CCC(CNC)CC2)C1
InChIInChI=1S/C19H35NO/c1-3-15-5-4-6-16(13-15)9-12-19(21)18-10-7-17(8-11-18)14-20-2/h6,15,17-21H,3-5,7-14H2,1-2H3/t15-,17?,18?,19+/m1/s1
InChIKeySPTTUKIOWKXSMH-HJZRJOMTSA-N
XLogP4.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol?
The IUPAC name of (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol (CID 70325290) is (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol.
What is the SMILES notation for (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol?
The canonical SMILES for (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol is CC[C@@H]1CCC=C(CC[C@H](O)C2CCC(CNC)CC2)C1.
What is the InChIKey of (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol?
The InChIKey is SPTTUKIOWKXSMH-HJZRJOMTSA-N. The full InChI is InChI=1S/C19H35NO/c1-3-15-5-4-6-16(13-15)9-12-19(21)18-10-7-17(8-11-18)14-20-2/h6,15,17-21H,3-5,7-14H2,1-2H3/t15-,17?,18?,19+/m1/s1.
What are the key properties of (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol?
(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol has a molecular weight of 293.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol is sourced from PubChem (CID 70325290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).