(2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol

C31H54ClNO2 — CID 143524928

IUPAC(2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](NC(O)C1CCCC(C2=CCCCC2)C1)C(O)C1(C)CCC(C2CCC(Cl)CC2)CC1
InChIInChI=1S/C31H54ClNO2/c1-21(2)28(33-30(35)26-11-7-10-25(20-26)22-8-5-4-6-9-22)29(34)31(3)18-16-24(17-19-31)23-12-14-27(32)15-13-23/h8,21,23-30,33-35H,4-7,9-20H2,1-3H3/t23?,24?,25?,26?,27?,28-,29?,30?,31?/m1/s1
InChIKeyZROSRVYTOVSPNU-LMEJHZHPSA-N
MW508.23 g/mol
LogP7.58
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol

(2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol (PubChem CID 143524928) has the molecular formula C31H54ClNO2 and a molecular weight of 508.23 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol
PubChem CID143524928
Molecular FormulaC31H54ClNO2
Molecular Weight508.23 g/mol
Exact Mass507.38
IUPAC Name(2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](NC(O)C1CCCC(C2=CCCCC2)C1)C(O)C1(C)CCC(C2CCC(Cl)CC2)CC1
InChIInChI=1S/C31H54ClNO2/c1-21(2)28(33-30(35)26-11-7-10-25(20-26)22-8-5-4-6-9-22)29(34)31(3)18-16-24(17-19-31)23-12-14-27(32)15-13-23/h8,21,23-30,33-35H,4-7,9-20H2,1-3H3/t23?,24?,25?,26?,27?,28-,29?,30?,31?/m1/s1
InChIKeyZROSRVYTOVSPNU-LMEJHZHPSA-N
XLogP7.58
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.23
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol (CID 143524928) is (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](NC(O)C1CCCC(C2=CCCCC2)C1)C(O)C1(C)CCC(C2CCC(Cl)CC2)CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol?
The InChIKey is ZROSRVYTOVSPNU-LMEJHZHPSA-N. The full InChI is InChI=1S/C31H54ClNO2/c1-21(2)28(33-30(35)26-11-7-10-25(20-26)22-8-5-4-6-9-22)29(34)31(3)18-16-24(17-19-31)23-12-14-27(32)15-13-23/h8,21,23-30,33-35H,4-7,9-20H2,1-3H3/t23?,24?,25?,26?,27?,28-,29?,30?,31?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol?
(2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol has a molecular weight of 508.23 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexyl)-1-methylcyclohexyl]-2-[[[3-(cyclohexen-1-yl)cyclohexyl]-hydroxymethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143524928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).