2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol

C14H27NO — CID 106654916

IUPAC2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)C1=CCCCCC1
InChIInChI=1S/C14H27NO/c1-12(2)15-11-10-14(3,16)13-8-6-4-5-7-9-13/h8,12,15-16H,4-7,9-11H2,1-3H3
InChIKeyQAJHNJVZGSYSAB-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.02
Rot. Bonds5

About 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol

2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol (PubChem CID 106654916) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol
PubChem CID106654916
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)C1=CCCCCC1
InChIInChI=1S/C14H27NO/c1-12(2)15-11-10-14(3,16)13-8-6-4-5-7-9-13/h8,12,15-16H,4-7,9-11H2,1-3H3
InChIKeyQAJHNJVZGSYSAB-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-Diallyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,6-heptadien-4-ol
CID 7311301
2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 60152628
(6S)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-4-(2-methylpropylamino)heptan-2-ol
CID 60152761
2-Ethyl-1-methyl-3-[3-methyl-1-(methylamino)but-2-enyl]cyclopent-2-en-1-ol
CID 71052564
(1R)-1-(cyclopenten-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 138485613
1-(cyclopenten-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155141463
Methylamino-[7-methyl-4-(methylamino)cyclohepten-1-yl]methanol
CID 163418184
[(4R)-4-(ethylamino)cyclohepten-1-yl]methanol
CID 166839766
4-[2,6-Bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-ol
CID 2835124
4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol
CID 7311300
4-[(2S,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-ol
CID 11054858
4-[(2S,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol
CID 21609632

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol (CID 106654916) is 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol is CC(C)NCCC(C)(O)C1=CCCCCC1.
What is the InChIKey of 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol?
The InChIKey is QAJHNJVZGSYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-12(2)15-11-10-14(3,16)13-8-6-4-5-7-9-13/h8,12,15-16H,4-7,9-11H2,1-3H3.
What are the key properties of 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol?
2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol has a molecular weight of 225.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohepten-1-yl)-4-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 106654916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).