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

C12H16ClNOS — CID 107267317

IUPAC3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
SMILESCSC1(CNCc2c(O)cccc2Cl)CC1
InChIInChI=1S/C12H16ClNOS/c1-16-12(5-6-12)8-14-7-9-10(13)3-2-4-11(9)15/h2-4,14-15H,5-8H2,1H3
InChIKeyNKIKEKSEIVMSGK-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.03
Rot. Bonds5

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

3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol (PubChem CID 107267317) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
PubChem CID107267317
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
SMILESCSC1(CNCc2c(O)cccc2Cl)CC1
InChIInChI=1S/C12H16ClNOS/c1-16-12(5-6-12)8-14-7-9-10(13)3-2-4-11(9)15/h2-4,14-15H,5-8H2,1H3
InChIKeyNKIKEKSEIVMSGK-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-[[(1-methylcyclopropyl)methylamino]methyl]phenol
CID 103724323
1-(2-chloro-6-fluorophenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115807
3-chloro-2-[[(1-methylcyclobutyl)methylamino]methyl]phenol
CID 103735921
3-chloro-2-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 78960288
1-(3-chloro-2-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267547
3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol
CID 78960594
3-chloro-2-[[[1-(2-methoxyethyl)cyclopropyl]methylamino]methyl]phenol
CID 103802319
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
CID 107267118
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclopentyl]methanol
CID 113293557
1-(3-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol (CID 107267317) is 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol is CSC1(CNCc2c(O)cccc2Cl)CC1.
What is the InChIKey of 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol?
The InChIKey is NKIKEKSEIVMSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-16-12(5-6-12)8-14-7-9-10(13)3-2-4-11(9)15/h2-4,14-15H,5-8H2,1H3.
What are the key properties of 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol?
3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol has a molecular weight of 257.79 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol is sourced from PubChem (CID 107267317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).