1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol

C14H27NO — CID 163541819

IUPAC1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol
SMILESCCC(O)N[C@@H]1CCC/C(=C/CC(C)C)C1
InChIInChI=1S/C14H27NO/c1-4-14(16)15-13-7-5-6-12(10-13)9-8-11(2)3/h9,11,13-16H,4-8,10H2,1-3H3/b12-9-/t13-,14?/m1/s1
InChIKeyFBSZSOZVNSHVAG-WLABXARRSA-N
MW225.38 g/mol
LogP3.22
Rot. Bonds5

About 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol

1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol (PubChem CID 163541819) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol.

Molecular Properties

Compound Name1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol
PubChem CID163541819
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol
SMILESCCC(O)N[C@@H]1CCC/C(=C/CC(C)C)C1
InChIInChI=1S/C14H27NO/c1-4-14(16)15-13-7-5-6-12(10-13)9-8-11(2)3/h9,11,13-16H,4-8,10H2,1-3H3/b12-9-/t13-,14?/m1/s1
InChIKeyFBSZSOZVNSHVAG-WLABXARRSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol?
The IUPAC name of 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol (CID 163541819) is 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol.
What is the SMILES notation for 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol?
The canonical SMILES for 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol is CCC(O)N[C@@H]1CCC/C(=C/CC(C)C)C1.
What is the InChIKey of 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol?
The InChIKey is FBSZSOZVNSHVAG-WLABXARRSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-14(16)15-13-7-5-6-12(10-13)9-8-11(2)3/h9,11,13-16H,4-8,10H2,1-3H3/b12-9-/t13-,14?/m1/s1.
What are the key properties of 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol?
1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol has a molecular weight of 225.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,3Z)-3-(3-methylbutylidene)cyclohexyl]amino]propan-1-ol is sourced from PubChem (CID 163541819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).