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

C25H35NO — CID 71769269

IUPACtrans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine
SMILESCN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIInChI=1S/C25H35NO/c1-26(20-10-16-22-12-4-2-5-13-22)24-18-8-9-19-25(24)27-21-11-17-23-14-6-3-7-15-23/h2-7,12-15,24-25H,8-11,16-21H2,1H3/t24-,25-/m0/s1
InChIKeyXIFANNFHTKRAPG-DQEYMECFSA-N
MW365.56 g/mol
LogP5.51
Rot. Bonds10

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

trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine (PubChem CID 71769269) has the molecular formula C25H35NO and a molecular weight of 365.56 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine
PubChem CID71769269
Molecular FormulaC25H35NO
Molecular Weight365.56 g/mol
Exact Mass365.27
IUPAC Nametrans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine
SMILESCN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIInChI=1S/C25H35NO/c1-26(20-10-16-22-12-4-2-5-13-22)24-18-8-9-19-25(24)27-21-11-17-23-14-6-3-7-15-23/h2-7,12-15,24-25H,8-11,16-21H2,1H3/t24-,25-/m0/s1
InChIKeyXIFANNFHTKRAPG-DQEYMECFSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine (CID 71769269) is trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine is CN(CCCc1ccccc1)[C@H]1CCCC[C@@H]1OCCCc1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine?
The InChIKey is XIFANNFHTKRAPG-DQEYMECFSA-N. The full InChI is InChI=1S/C25H35NO/c1-26(20-10-16-22-12-4-2-5-13-22)24-18-8-9-19-25(24)27-21-11-17-23-14-6-3-7-15-23/h2-7,12-15,24-25H,8-11,16-21H2,1H3/t24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine?
trans-(1S,2S)-N-methyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine has a molecular weight of 365.56 g/mol, XLogP of 5.51, 10 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-2-(3-phenylpropoxy)-N-(3-phenylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 71769269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).