(2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol

C15H29NO — CID 16754798

IUPAC(2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol
SMILESC=CC[C@H](N[C@H](CO)C(C)C)C1CCCCC1
InChIInChI=1S/C15H29NO/c1-4-8-14(13-9-6-5-7-10-13)16-15(11-17)12(2)3/h4,12-17H,1,5-11H2,2-3H3/t14-,15+/m0/s1
InChIKeyPJTUEDGXJPMYDS-LSDHHAIUSA-N
MW239.40 g/mol
LogP3.12
Rot. Bonds7

About (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol

(2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol (PubChem CID 16754798) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol
PubChem CID16754798
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol
SMILESC=CC[C@H](N[C@H](CO)C(C)C)C1CCCCC1
InChIInChI=1S/C15H29NO/c1-4-8-14(13-9-6-5-7-10-13)16-15(11-17)12(2)3/h4,12-17H,1,5-11H2,2-3H3/t14-,15+/m0/s1
InChIKeyPJTUEDGXJPMYDS-LSDHHAIUSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol (CID 16754798) is (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol is C=CC[C@H](N[C@H](CO)C(C)C)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol?
The InChIKey is PJTUEDGXJPMYDS-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H29NO/c1-4-8-14(13-9-6-5-7-10-13)16-15(11-17)12(2)3/h4,12-17H,1,5-11H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol has a molecular weight of 239.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-cyclohexylbut-3-enyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 16754798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).