[5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol

C14H18ClNO — CID 163807545

IUPAC[5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol
SMILESCNC1=C(C(O)C2C=CC=CC2)CC(Cl)C=C1
InChIInChI=1S/C14H18ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-5,7-8,10-11,14,16-17H,6,9H2,1H3
InChIKeyNKICRANTRVNJFI-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.52
Rot. Bonds3

About [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol

[5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol (PubChem CID 163807545) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol.

Molecular Properties

Compound Name[5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol
PubChem CID163807545
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name[5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol
SMILESCNC1=C(C(O)C2C=CC=CC2)CC(Cl)C=C1
InChIInChI=1S/C14H18ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-5,7-8,10-11,14,16-17H,6,9H2,1H3
InChIKeyNKICRANTRVNJFI-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
(R)-[(1S)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methanol
CID 102082183
(R)-[(1S)-cyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanol
CID 16680302
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
CID 155055512
(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate
CID 59725119
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383
2-amino-1-cyclohexa-2,4-dien-1-yl-2-phenylethanol
CID 146244066
methyl (2R)-2-cyclohexa-2,4-dien-1-yl-2-thiophen-3-ylacetate
CID 101187511
[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene
CID 89349773
5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
CID 143361604

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol?
The IUPAC name of [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol (CID 163807545) is [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol.
What is the SMILES notation for [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol?
The canonical SMILES for [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol is CNC1=C(C(O)C2C=CC=CC2)CC(Cl)C=C1.
What is the InChIKey of [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol?
The InChIKey is NKICRANTRVNJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-5,7-8,10-11,14,16-17H,6,9H2,1H3.
What are the key properties of [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol?
[5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol has a molecular weight of 251.76 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(methylamino)cyclohexa-1,3-dien-1-yl]-cyclohexa-2,4-dien-1-ylmethanol is sourced from PubChem (CID 163807545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).