[(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol

C9H14ClNO — CID 163929006

IUPAC[(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol
SMILESCC1=C(Cl)CC(C)(NCO)C=C1
InChIInChI=1S/C9H14ClNO/c1-7-3-4-9(2,11-6-12)5-8(7)10/h3-4,11-12H,5-6H2,1-2H3
InChIKeyXOBFCIQGAPCTMQ-UHFFFAOYSA-N
MW187.67 g/mol
LogP1.76
Rot. Bonds2

About [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol

[(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol (PubChem CID 163929006) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol.

Molecular Properties

Compound Name[(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol
PubChem CID163929006
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name[(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol
SMILESCC1=C(Cl)CC(C)(NCO)C=C1
InChIInChI=1S/C9H14ClNO/c1-7-3-4-9(2,11-6-12)5-8(7)10/h3-4,11-12H,5-6H2,1-2H3
InChIKeyXOBFCIQGAPCTMQ-UHFFFAOYSA-N
XLogP1.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-Cyclohexa-1,5-dien-1-ylpropan-2-ylamino)methanol;molecular hydrogen;uranium
CID 142360653
(2-Cyclohexa-1,5-dien-1-ylpropan-2-ylamino)methanol
CID 142360654

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol?
The IUPAC name of [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol (CID 163929006) is [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol.
What is the SMILES notation for [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol?
The canonical SMILES for [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol is CC1=C(Cl)CC(C)(NCO)C=C1.
What is the InChIKey of [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol?
The InChIKey is XOBFCIQGAPCTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-7-3-4-9(2,11-6-12)5-8(7)10/h3-4,11-12H,5-6H2,1-2H3.
What are the key properties of [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol?
[(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol has a molecular weight of 187.67 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-1,4-dimethylcyclohexa-2,4-dien-1-yl)amino]methanol is sourced from PubChem (CID 163929006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).