2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol

C21H32N2O — CID 122650125

IUPAC2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCO)CC1
InChIInChI=1S/C21H32N2O/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)23-19-10-8-18(9-11-19)22-12-13-24/h3-7,14,18-24H,2,8-13,15H2,1H3/b17-14+/t18?,19?,20-,21+/m0/s1
InChIKeyCQPMUBDBUQFCEN-FSWBJOMZSA-N
MW328.50 g/mol
LogP3.35
Rot. Bonds8

About 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol

2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol (PubChem CID 122650125) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol
PubChem CID122650125
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCO)CC1
InChIInChI=1S/C21H32N2O/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)23-19-10-8-18(9-11-19)22-12-13-24/h3-7,14,18-24H,2,8-13,15H2,1H3/b17-14+/t18?,19?,20-,21+/m0/s1
InChIKeyCQPMUBDBUQFCEN-FSWBJOMZSA-N
XLogP3.35
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol?
The IUPAC name of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol (CID 122650125) is 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol?
The canonical SMILES for 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCO)CC1.
What is the InChIKey of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol?
The InChIKey is CQPMUBDBUQFCEN-FSWBJOMZSA-N. The full InChI is InChI=1S/C21H32N2O/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)23-19-10-8-18(9-11-19)22-12-13-24/h3-7,14,18-24H,2,8-13,15H2,1H3/b17-14+/t18?,19?,20-,21+/m0/s1.
What are the key properties of 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol?
2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol has a molecular weight of 328.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]ethanol is sourced from PubChem (CID 122650125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).