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

C17H27NO — CID 71769137

IUPACtrans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine
SMILESCN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIInChI=1S/C17H27NO/c1-18(2)16-12-6-7-13-17(16)19-14-8-11-15-9-4-3-5-10-15/h3-5,9-10,16-17H,6-8,11-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyCLQICLOLCAXNFR-IRXDYDNUSA-N
MW261.41 g/mol
LogP3.51
Rot. Bonds6

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

trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine (PubChem CID 71769137) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine
PubChem CID71769137
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Nametrans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine
SMILESCN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1
InChIInChI=1S/C17H27NO/c1-18(2)16-12-6-7-13-17(16)19-14-8-11-15-9-4-3-5-10-15/h3-5,9-10,16-17H,6-8,11-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyCLQICLOLCAXNFR-IRXDYDNUSA-N
XLogP3.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.51
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,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine (CID 71769137) is trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine is CN(C)[C@H]1CCCC[C@@H]1OCCCc1ccccc1.
What is the InChIKey of trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine?
The InChIKey is CLQICLOLCAXNFR-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H27NO/c1-18(2)16-12-6-7-13-17(16)19-14-8-11-15-9-4-3-5-10-15/h3-5,9-10,16-17H,6-8,11-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine?
trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine is sourced from PubChem (CID 71769137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).