2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol

C14H21ClN2O — CID 79114977

IUPAC2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol
SMILESCN(Cc1cc(Cl)ccc1O)C1CCC(N)CC1
InChIInChI=1S/C14H21ClN2O/c1-17(13-5-3-12(16)4-6-13)9-10-8-11(15)2-7-14(10)18/h2,7-8,12-13,18H,3-6,9,16H2,1H3
InChIKeyWXWNXTULKMIQEM-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.75
Rot. Bonds3

About 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol

2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol (PubChem CID 79114977) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol
PubChem CID79114977
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol
SMILESCN(Cc1cc(Cl)ccc1O)C1CCC(N)CC1
InChIInChI=1S/C14H21ClN2O/c1-17(13-5-3-12(16)4-6-13)9-10-8-11(15)2-7-14(10)18/h2,7-8,12-13,18H,3-6,9,16H2,1H3
InChIKeyWXWNXTULKMIQEM-UHFFFAOYSA-N
XLogP2.75
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol
CID 82977579
2-[[(4-aminocyclohexyl)amino]methyl]-4-chlorophenol
CID 55062770
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
4-chloro-2-[[cyclopentyl(methyl)amino]methyl]aniline
CID 79583179
4-chloro-2-[[cyclohexyl(methyl)amino]methyl]aniline
CID 79583096
2-[[[4-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 118815979
2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid
CID 115463093
4-N-[(2,3-dichlorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79122016
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 82980475
2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
4-N-[(2-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121431
2,4-dichloro-6-[[cyclopentyl(methyl)amino]methyl]phenol
CID 82974965

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol (CID 79114977) is 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol is CN(Cc1cc(Cl)ccc1O)C1CCC(N)CC1.
What is the InChIKey of 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol?
The InChIKey is WXWNXTULKMIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17(13-5-3-12(16)4-6-13)9-10-8-11(15)2-7-14(10)18/h2,7-8,12-13,18H,3-6,9,16H2,1H3.
What are the key properties of 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol?
2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol has a molecular weight of 268.79 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol is sourced from PubChem (CID 79114977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).