1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol

C20H40N2O2 — CID 118964477

IUPAC1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol
SMILESCCCCC(C)(C)C[C@H](C)CNC(O)C1=CCC(NC(C)O)CC1
InChIInChI=1S/C20H40N2O2/c1-6-7-12-20(4,5)13-15(2)14-21-19(24)17-8-10-18(11-9-17)22-16(3)23/h8,15-16,18-19,21-24H,6-7,9-14H2,1-5H3/t15-,16?,18?,19?/m0/s1
InChIKeyDTEWSPSHIDDPGB-HXQJQUPVSA-N
MW340.55 g/mol
LogP3.54
Rot. Bonds11

About 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol

1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol (PubChem CID 118964477) has the molecular formula C20H40N2O2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol.

Molecular Properties

Compound Name1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol
PubChem CID118964477
Molecular FormulaC20H40N2O2
Molecular Weight340.55 g/mol
Exact Mass340.31
IUPAC Name1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol
SMILESCCCCC(C)(C)C[C@H](C)CNC(O)C1=CCC(NC(C)O)CC1
InChIInChI=1S/C20H40N2O2/c1-6-7-12-20(4,5)13-15(2)14-21-19(24)17-8-10-18(11-9-17)22-16(3)23/h8,15-16,18-19,21-24H,6-7,9-14H2,1-5H3/t15-,16?,18?,19?/m0/s1
InChIKeyDTEWSPSHIDDPGB-HXQJQUPVSA-N
XLogP3.54
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol?
The IUPAC name of 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol (CID 118964477) is 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol.
What is the SMILES notation for 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol?
The canonical SMILES for 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol is CCCCC(C)(C)C[C@H](C)CNC(O)C1=CCC(NC(C)O)CC1.
What is the InChIKey of 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol?
The InChIKey is DTEWSPSHIDDPGB-HXQJQUPVSA-N. The full InChI is InChI=1S/C20H40N2O2/c1-6-7-12-20(4,5)13-15(2)14-21-19(24)17-8-10-18(11-9-17)22-16(3)23/h8,15-16,18-19,21-24H,6-7,9-14H2,1-5H3/t15-,16?,18?,19?/m0/s1.
What are the key properties of 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol?
1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol has a molecular weight of 340.55 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[hydroxy-[[(2S)-2,4,4-trimethyloctyl]amino]methyl]cyclohex-3-en-1-yl]amino]ethanol is sourced from PubChem (CID 118964477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).