5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol

C20H37NO — CID 91257846

IUPAC5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol
SMILESCCCC(C(C)C1CC1)C(O)C(C)(CC)C1C=CCNCC1
InChIInChI=1S/C20H37NO/c1-5-8-18(15(3)16-10-11-16)19(22)20(4,6-2)17-9-7-13-21-14-12-17/h7,9,15-19,21-22H,5-6,8,10-14H2,1-4H3
InChIKeyXUXBZDQKDNGFDR-UHFFFAOYSA-N
MW307.52 g/mol
LogP4.39
Rot. Bonds8

About 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol

5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol (PubChem CID 91257846) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol.

Molecular Properties

Compound Name5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol
PubChem CID91257846
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol
SMILESCCCC(C(C)C1CC1)C(O)C(C)(CC)C1C=CCNCC1
InChIInChI=1S/C20H37NO/c1-5-8-18(15(3)16-10-11-16)19(22)20(4,6-2)17-9-7-13-21-14-12-17/h7,9,15-19,21-22H,5-6,8,10-14H2,1-4H3
InChIKeyXUXBZDQKDNGFDR-UHFFFAOYSA-N
XLogP4.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol with MolForge

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Related Compounds

1-[4-(Cyclopropylmethylamino)cyclohexyl]-2-methyl-3-propylhept-5-en-1-ol
CID 91017496
1-(2-ethylcyclopropyl)-3-[[(E)-undec-3-enyl]amino]propan-1-ol
CID 168928018

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol?
The IUPAC name of 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol (CID 91257846) is 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol.
What is the SMILES notation for 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol?
The canonical SMILES for 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol is CCCC(C(C)C1CC1)C(O)C(C)(CC)C1C=CCNCC1.
What is the InChIKey of 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol?
The InChIKey is XUXBZDQKDNGFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-5-8-18(15(3)16-10-11-16)19(22)20(4,6-2)17-9-7-13-21-14-12-17/h7,9,15-19,21-22H,5-6,8,10-14H2,1-4H3.
What are the key properties of 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol?
5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol has a molecular weight of 307.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropylethyl)-3-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-4-yl)octan-4-ol is sourced from PubChem (CID 91257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).