[[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol

C13H25NO — CID 142399892

IUPAC[[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol
SMILESCC(C)(C)CCC/C=C/C1(NCO)CC1
InChIInChI=1S/C13H25NO/c1-12(2,3)7-5-4-6-8-13(9-10-13)14-11-15/h6,8,14-15H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyNXXGTPPLTVODBE-SOFGYWHQSA-N
MW211.35 g/mol
LogP2.83
Rot. Bonds6

About [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol

[[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol (PubChem CID 142399892) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol.

Molecular Properties

Compound Name[[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol
PubChem CID142399892
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name[[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol
SMILESCC(C)(C)CCC/C=C/C1(NCO)CC1
InChIInChI=1S/C13H25NO/c1-12(2,3)7-5-4-6-8-13(9-10-13)14-11-15/h6,8,14-15H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyNXXGTPPLTVODBE-SOFGYWHQSA-N
XLogP2.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[1-(4-Methylhexa-1,4-dienyl)cyclopropyl]amino]methanol
CID 123548852
[[(E,2S)-8,8-dimethylnon-3-en-2-yl]amino]methanol
CID 142399327
[[(E)-2,8-dimethyldec-3-en-2-yl]amino]methanol
CID 142399366
[[1-[(E)-hept-1-enyl]cyclopropyl]amino]methanol
CID 142399490
[[(E)-2,8,8-trimethyldec-5-en-2-yl]amino]methanol
CID 142399777

Frequently Asked Questions

What is the IUPAC name of [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol?
The IUPAC name of [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol (CID 142399892) is [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol.
What is the SMILES notation for [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol?
The canonical SMILES for [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol is CC(C)(C)CCC/C=C/C1(NCO)CC1.
What is the InChIKey of [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol?
The InChIKey is NXXGTPPLTVODBE-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2,3)7-5-4-6-8-13(9-10-13)14-11-15/h6,8,14-15H,4-5,7,9-11H2,1-3H3/b8-6+.
What are the key properties of [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol?
[[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol has a molecular weight of 211.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(E)-6,6-dimethylhept-1-enyl]cyclopropyl]amino]methanol is sourced from PubChem (CID 142399892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).