trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol

C14H29NO — CID 69401470

IUPACtrans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol
SMILESCCCCC[C@]1(O)CCCC[C@H]1CN(C)C
InChIInChI=1S/C14H29NO/c1-4-5-7-10-14(16)11-8-6-9-13(14)12-15(2)3/h13,16H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyGGKZEPGIJXCXNP-KBPBESRZSA-N
MW227.39 g/mol
LogP3.05
Rot. Bonds6

About trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol

trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol (PubChem CID 69401470) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol
PubChem CID69401470
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Nametrans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol
SMILESCCCCC[C@]1(O)CCCC[C@H]1CN(C)C
InChIInChI=1S/C14H29NO/c1-4-5-7-10-14(16)11-8-6-9-13(14)12-15(2)3/h13,16H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyGGKZEPGIJXCXNP-KBPBESRZSA-N
XLogP3.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
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)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol (CID 69401470) is trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol is CCCCC[C@]1(O)CCCC[C@H]1CN(C)C.
What is the InChIKey of trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol?
The InChIKey is GGKZEPGIJXCXNP-KBPBESRZSA-N. The full InChI is InChI=1S/C14H29NO/c1-4-5-7-10-14(16)11-8-6-9-13(14)12-15(2)3/h13,16H,4-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol?
trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol has a molecular weight of 227.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(dimethylamino)methyl]-1-pentylcyclohexan-1-ol is sourced from PubChem (CID 69401470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).