trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine

C24H33NO — CID 71769267

IUPACtrans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine
SMILESCN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIInChI=1S/C24H33NO/c1-25(19-18-22-13-6-3-7-14-22)23-16-8-9-17-24(23)26-20-10-15-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3/t23-,24-/m0/s1
InChIKeyLBBXDOHVWNDUIR-ZEQRLZLVSA-N
MW351.53 g/mol
LogP5.12
Rot. Bonds9

About trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine

trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine (PubChem CID 71769267) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine
PubChem CID71769267
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Nametrans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine
SMILESCN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIInChI=1S/C24H33NO/c1-25(19-18-22-13-6-3-7-14-22)23-16-8-9-17-24(23)26-20-10-15-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3/t23-,24-/m0/s1
InChIKeyLBBXDOHVWNDUIR-ZEQRLZLVSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 20354789
CID 20354789
CID 72737750
CID 72737750
CID 1215901
CID 1215901
CID 10835740
CID 10835740
CID 15925754
CID 15925754
CID 71769137
CID 71769137
CID 71769138
CID 71769138
CID 71769139
CID 71769139
CID 71769268
CID 71769268
CID 71769269
CID 71769269
CID 122181302
CID 122181302
CID 72737772
CID 72737772

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine (CID 71769267) is trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine is CN(CCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine?
The InChIKey is LBBXDOHVWNDUIR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H33NO/c1-25(19-18-22-13-6-3-7-14-22)23-16-8-9-17-24(23)26-20-10-15-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3/t23-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine?
trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine has a molecular weight of 351.53 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-methyl-N-(2-phenylethyl)-2-(3-phenylpropoxy)cyclohexan-1-amine is sourced from PubChem (CID 71769267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).