4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol

C13H16ClNO — CID 115693366

IUPAC4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
SMILESOc1ccc(Cl)cc1CNC1C=CCCC1
InChIInChI=1S/C13H16ClNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h2,4,6-8,12,15-16H,1,3,5,9H2
InChIKeyKKDISKYIWRKHMX-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.24
Rot. Bonds3

About 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol

4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol (PubChem CID 115693366) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
PubChem CID115693366
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
SMILESOc1ccc(Cl)cc1CNC1C=CCCC1
InChIInChI=1S/C13H16ClNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h2,4,6-8,12,15-16H,1,3,5,9H2
InChIKeyKKDISKYIWRKHMX-UHFFFAOYSA-N
XLogP3.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 115693409
2-[(cyclohex-2-en-1-ylamino)methyl]-4-methylphenol
CID 115693427
2-[[[(2E)-cyclooct-2-en-1-yl]amino]methyl]phenol
CID 114227893
4-chloro-2-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278120
[4-[(cyclohex-2-en-1-ylamino)methyl]phenyl]methanol
CID 107908377
2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
CID 55062770
4-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 103953716
4-chloro-2-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 43317707
4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929
4-chloro-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]phenol
CID 115733344
N-[(5-fluoro-2-methylphenyl)methyl]cyclohex-2-en-1-amine
CID 115968267
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]phenol
CID 115763018

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol (CID 115693366) is 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol is Oc1ccc(Cl)cc1CNC1C=CCCC1.
What is the InChIKey of 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
The InChIKey is KKDISKYIWRKHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h2,4,6-8,12,15-16H,1,3,5,9H2.
What are the key properties of 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol?
4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol has a molecular weight of 237.73 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(cyclohex-2-en-1-ylamino)methyl]phenol is sourced from PubChem (CID 115693366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).