(1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol

C18H27NO — CID 70163697

IUPAC(1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@@H](N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C18H27NO/c1-13(2)16-10-11-18(4,20)17(12-16)19-14(3)15-8-6-5-7-9-15/h5-9,14,16-17,19-20H,1,10-12H2,2-4H3/t14-,16-,17+,18+/m1/s1
InChIKeyXBXMRLCLTQOECP-BGTYHANMSA-N
MW273.42 g/mol
LogP3.83
Rot. Bonds4

About (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol

(1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 70163697) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID70163697
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@@H](N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C18H27NO/c1-13(2)16-10-11-18(4,20)17(12-16)19-14(3)15-8-6-5-7-9-15/h5-9,14,16-17,19-20H,1,10-12H2,2-4H3/t14-,16-,17+,18+/m1/s1
InChIKeyXBXMRLCLTQOECP-BGTYHANMSA-N
XLogP3.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.83
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,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol (CID 70163697) is (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol is C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](N[C@H](C)c2ccccc2)C1.
What is the InChIKey of (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is XBXMRLCLTQOECP-BGTYHANMSA-N. The full InChI is InChI=1S/C18H27NO/c1-13(2)16-10-11-18(4,20)17(12-16)19-14(3)15-8-6-5-7-9-15/h5-9,14,16-17,19-20H,1,10-12H2,2-4H3/t14-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol?
(1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 273.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1-methyl-2-[[(1R)-1-phenylethyl]amino]-4-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 70163697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).