(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol

C16H33NO3 — CID 121300874

IUPAC(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol
SMILESCCCCOC[C@H]1C[C@@H](O)[C@H](N)[C@@H](C)[C@@H]1OCCCC
InChIInChI=1S/C16H33NO3/c1-4-6-8-19-11-13-10-14(18)15(17)12(3)16(13)20-9-7-5-2/h12-16,18H,4-11,17H2,1-3H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyFTCMXBUFGKATTI-QCODTGAPSA-N
MW287.44 g/mol
LogP2.33
Rot. Bonds9

About (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol

(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol (PubChem CID 121300874) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol
PubChem CID121300874
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol
SMILESCCCCOC[C@H]1C[C@@H](O)[C@H](N)[C@@H](C)[C@@H]1OCCCC
InChIInChI=1S/C16H33NO3/c1-4-6-8-19-11-13-10-14(18)15(17)12(3)16(13)20-9-7-5-2/h12-16,18H,4-11,17H2,1-3H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyFTCMXBUFGKATTI-QCODTGAPSA-N
XLogP2.33
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol?
The IUPAC name of (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol (CID 121300874) is (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol is CCCCOC[C@H]1C[C@@H](O)[C@H](N)[C@@H](C)[C@@H]1OCCCC.
What is the InChIKey of (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol?
The InChIKey is FTCMXBUFGKATTI-QCODTGAPSA-N. The full InChI is InChI=1S/C16H33NO3/c1-4-6-8-19-11-13-10-14(18)15(17)12(3)16(13)20-9-7-5-2/h12-16,18H,4-11,17H2,1-3H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol?
(1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol has a molecular weight of 287.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5R)-2-amino-4-butoxy-5-(butoxymethyl)-3-methylcyclohexan-1-ol is sourced from PubChem (CID 121300874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).