3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol

C14H20ClNO2 — CID 78960594

IUPAC3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol
SMILESOc1cccc(Cl)c1CNCC1(O)CCCCC1
InChIInChI=1S/C14H20ClNO2/c15-12-5-4-6-13(17)11(12)9-16-10-14(18)7-2-1-3-8-14/h4-6,16-18H,1-3,7-10H2
InChIKeyRPDDRRVIQKLLDK-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.83
Rot. Bonds4

About 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol

3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol (PubChem CID 78960594) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol
PubChem CID78960594
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol
SMILESOc1cccc(Cl)c1CNCC1(O)CCCCC1
InChIInChI=1S/C14H20ClNO2/c15-12-5-4-6-13(17)11(12)9-16-10-14(18)7-2-1-3-8-14/h4-6,16-18H,1-3,7-10H2
InChIKeyRPDDRRVIQKLLDK-UHFFFAOYSA-N
XLogP2.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 78960288
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735921
3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(2,6-dichlorophenyl)methanamine
CID 113359870
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103965941
3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
CID 107267317
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclopentyl]methanol
CID 113293557
3-chloro-2-[[[1-(2-methoxyethyl)cyclopropyl]methylamino]methyl]phenol
CID 103802319
2-chloro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115625698
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
CID 103953323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol (CID 78960594) is 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol is Oc1cccc(Cl)c1CNCC1(O)CCCCC1.
What is the InChIKey of 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol?
The InChIKey is RPDDRRVIQKLLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c15-12-5-4-6-13(17)11(12)9-16-10-14(18)7-2-1-3-8-14/h4-6,16-18H,1-3,7-10H2.
What are the key properties of 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol?
3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol has a molecular weight of 269.77 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol is sourced from PubChem (CID 78960594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).