(1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol

C14H27NO — CID 10561177

IUPAC(1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol
SMILESC=CCCNC(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIInChI=1S/C14H27NO/c1-5-6-9-15-14(3,4)12-8-7-11(2)10-13(12)16/h5,11-13,15-16H,1,6-10H2,2-4H3/t11-,12-,13-/m1/s1
InChIKeyOTMVSWAGYXULCO-JHJVBQTASA-N
MW225.38 g/mol
LogP2.73
Rot. Bonds5

About (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 10561177) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID10561177
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol
SMILESC=CCCNC(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIInChI=1S/C14H27NO/c1-5-6-9-15-14(3,4)12-8-7-11(2)10-13(12)16/h5,11-13,15-16H,1,6-10H2,2-4H3/t11-,12-,13-/m1/s1
InChIKeyOTMVSWAGYXULCO-JHJVBQTASA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R)-5-methyl-2-[2-(2-methylpropylamino)propan-2-yl]cyclohexan-1-ol
CID 134897432
5-Methyl-2-[2-(methylamino)propan-2-yl]cyclohexan-1-ol
CID 14571076
3-[2-[[(3R)-4-methylpent-1-en-3-yl]amino]propan-2-yl]cyclohexan-1-ol
CID 122500309
3-Methyl-2-[5-methyl-2-(methylamino)hex-5-enyl]cyclohexan-1-ol
CID 123313522
1-(Methylamino)-5-(4-methylcyclohexyl)hept-6-en-1-ol
CID 137419450
(1R,2S,5R)-5-methyl-2-[2-(3-methylbut-2-enylamino)propan-2-yl]cyclohexan-1-ol
CID 10561988
(1R,2S,5R)-2-[2-[[(E)-but-2-enyl]amino]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10609252
(1R,2S,5R)-5-methyl-2-[2-(prop-2-enylamino)propan-2-yl]cyclohexan-1-ol
CID 10656140
(1R,2S,5R)-5-methyl-2-[2-(2-methylprop-2-enylamino)propan-2-yl]cyclohexan-1-ol
CID 10727909
(1R,2S,5R)-2-[2-[(3R,4S)-3-ethenyl-4-methylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11207827
(1R,2S,5R)-2-[2-(ethylamino)propan-2-yl]-5-methylcyclohexan-1-ol
CID 11481055
(1R,2S,5R)-5-methyl-2-[2-(methylamino)propan-2-yl]cyclohexan-1-ol
CID 14571077

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol (CID 10561177) is (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol is C=CCCNC(C)(C)[C@@H]1CC[C@@H](C)C[C@H]1O.
What is the InChIKey of (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is OTMVSWAGYXULCO-JHJVBQTASA-N. The full InChI is InChI=1S/C14H27NO/c1-5-6-9-15-14(3,4)12-8-7-11(2)10-13(12)16/h5,11-13,15-16H,1,6-10H2,2-4H3/t11-,12-,13-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 225.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[2-(but-3-enylamino)propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 10561177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).