3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol

C16H31NO — CID 70382412

IUPAC3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol
SMILESC=C[C@@H](CC1(C(N)CCO)CCCCC1)C(C)C
InChIInChI=1S/C16H31NO/c1-4-14(13(2)3)12-16(15(17)8-11-18)9-6-5-7-10-16/h4,13-15,18H,1,5-12,17H2,2-3H3/t14-,15?/m0/s1
InChIKeyYPKGHAZWECFGQT-MLCCFXAWSA-N
MW253.43 g/mol
LogP3.49
Rot. Bonds7

About 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol

3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol (PubChem CID 70382412) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol
PubChem CID70382412
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol
SMILESC=C[C@@H](CC1(C(N)CCO)CCCCC1)C(C)C
InChIInChI=1S/C16H31NO/c1-4-14(13(2)3)12-16(15(17)8-11-18)9-6-5-7-10-16/h4,13-15,18H,1,5-12,17H2,2-3H3/t14-,15?/m0/s1
InChIKeyYPKGHAZWECFGQT-MLCCFXAWSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.49
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 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol?
The IUPAC name of 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol (CID 70382412) is 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol.
What is the SMILES notation for 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol?
The canonical SMILES for 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol is C=C[C@@H](CC1(C(N)CCO)CCCCC1)C(C)C.
What is the InChIKey of 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol?
The InChIKey is YPKGHAZWECFGQT-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-14(13(2)3)12-16(15(17)8-11-18)9-6-5-7-10-16/h4,13-15,18H,1,5-12,17H2,2-3H3/t14-,15?/m0/s1.
What are the key properties of 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol?
3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[1-[(2S)-2-propan-2-ylbut-3-enyl]cyclohexyl]propan-1-ol is sourced from PubChem (CID 70382412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).