[6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol

C12H20ClNO — CID 154453171

IUPAC[6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol
SMILESCC(C)(C)NCC1(Cl)C=CC=CC1CO
InChIInChI=1S/C12H20ClNO/c1-11(2,3)14-9-12(13)7-5-4-6-10(12)8-15/h4-7,10,14-15H,8-9H2,1-3H3
InChIKeyNIYWSWXSDDIIOE-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.09
Rot. Bonds3

About [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol

[6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol (PubChem CID 154453171) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol
PubChem CID154453171
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name[6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol
SMILESCC(C)(C)NCC1(Cl)C=CC=CC1CO
InChIInChI=1S/C12H20ClNO/c1-11(2,3)14-9-12(13)7-5-4-6-10(12)8-15/h4-7,10,14-15H,8-9H2,1-3H3
InChIKeyNIYWSWXSDDIIOE-UHFFFAOYSA-N
XLogP2.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol (CID 154453171) is [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol is CC(C)(C)NCC1(Cl)C=CC=CC1CO.
What is the InChIKey of [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is NIYWSWXSDDIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c1-11(2,3)14-9-12(13)7-5-4-6-10(12)8-15/h4-7,10,14-15H,8-9H2,1-3H3.
What are the key properties of [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol?
[6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 229.75 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(tert-butylamino)methyl]-6-chlorocyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 154453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).