1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol

C14H25NO — CID 70589899

IUPAC1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol
SMILESCCCCC1(C(O)C(C)NC)C=CC=CC1
InChIInChI=1S/C14H25NO/c1-4-5-9-14(10-7-6-8-11-14)13(16)12(2)15-3/h6-8,10,12-13,15-16H,4-5,9,11H2,1-3H3
InChIKeyVOATZRWDEIXXHK-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.65
Rot. Bonds6

About 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol

1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol (PubChem CID 70589899) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol
PubChem CID70589899
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol
SMILESCCCCC1(C(O)C(C)NC)C=CC=CC1
InChIInChI=1S/C14H25NO/c1-4-5-9-14(10-7-6-8-11-14)13(16)12(2)15-3/h6-8,10,12-13,15-16H,4-5,9,11H2,1-3H3
InChIKeyVOATZRWDEIXXHK-UHFFFAOYSA-N
XLogP2.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
The IUPAC name of 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol (CID 70589899) is 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol.
What is the SMILES notation for 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
The canonical SMILES for 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol is CCCCC1(C(O)C(C)NC)C=CC=CC1.
What is the InChIKey of 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
The InChIKey is VOATZRWDEIXXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-5-9-14(10-7-6-8-11-14)13(16)12(2)15-3/h6-8,10,12-13,15-16H,4-5,9,11H2,1-3H3.
What are the key properties of 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol?
1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol has a molecular weight of 223.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylcyclohexa-2,4-dien-1-yl)-2-(methylamino)propan-1-ol is sourced from PubChem (CID 70589899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).