2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C16H22Cl3NO2 — CID 142750510

IUPAC2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCN(Cc1ccc(Cl)c(Cl)c1)CC1CCCCC1C(=O)O.Cl
InChIInChI=1S/C16H21Cl2NO2.ClH/c1-19(9-11-6-7-14(17)15(18)8-11)10-12-4-2-3-5-13(12)16(20)21;/h6-8,12-13H,2-5,9-10H2,1H3,(H,20,21);1H
InChIKeyQMCBHZJXYVYUGD-UHFFFAOYSA-N
MW366.72 g/mol
LogP4.74
Rot. Bonds5

About 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 142750510) has the molecular formula C16H22Cl3NO2 and a molecular weight of 366.72 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID142750510
Molecular FormulaC16H22Cl3NO2
Molecular Weight366.72 g/mol
Exact Mass365.07
IUPAC Name2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCN(Cc1ccc(Cl)c(Cl)c1)CC1CCCCC1C(=O)O.Cl
InChIInChI=1S/C16H21Cl2NO2.ClH/c1-19(9-11-6-7-14(17)15(18)8-11)10-12-4-2-3-5-13(12)16(20)21;/h6-8,12-13H,2-5,9-10H2,1H3,(H,20,21);1H
InChIKeyQMCBHZJXYVYUGD-UHFFFAOYSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 145395433
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976691
N-[(3,4-dichlorophenyl)methyl]-N-methylcyclopentanamine
CID 90686398
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
trans-(1S,2R)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 145395448
2-chloro-4-[[cyclopentylmethyl(methyl)amino]methyl]phenol
CID 82980683
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750842
2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(dimethylamino)cyclohexyl]-N-methylacetamide
CID 169447588
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
1-[2-(aminomethyl)cyclohexyl]-2-(3,4-dichlorophenyl)ethanone
CID 116584483

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 142750510) is 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is CN(Cc1ccc(Cl)c(Cl)c1)CC1CCCCC1C(=O)O.Cl.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is QMCBHZJXYVYUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2.ClH/c1-19(9-11-6-7-14(17)15(18)8-11)10-12-4-2-3-5-13(12)16(20)21;/h6-8,12-13H,2-5,9-10H2,1H3,(H,20,21);1H.
What are the key properties of 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 366.72 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 142750510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).