2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile

C16H22N2O — CID 62741177

IUPAC2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile
SMILESCc1cccc(OCCNC2CCCCC2C#N)c1
InChIInChI=1S/C16H22N2O/c1-13-5-4-7-15(11-13)19-10-9-18-16-8-3-2-6-14(16)12-17/h4-5,7,11,14,16,18H,2-3,6,8-10H2,1H3
InChIKeySSMVMPWZTIESMV-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile

2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile (PubChem CID 62741177) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile
PubChem CID62741177
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile
SMILESCc1cccc(OCCNC2CCCCC2C#N)c1
InChIInChI=1S/C16H22N2O/c1-13-5-4-7-15(11-13)19-10-9-18-16-8-3-2-6-14(16)12-17/h4-5,7,11,14,16,18H,2-3,6,8-10H2,1H3
InChIKeySSMVMPWZTIESMV-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methylphenoxy)ethylamino]cyclopentane-1-carbonitrile
CID 62742075
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
2,5-dimethyl-N-[2-(3-methylphenoxy)ethyl]cyclohexan-1-amine
CID 64761505
2,4,4-trimethyl-N-[2-(3-methylphenoxy)ethyl]cyclopentan-1-amine
CID 106662415
N-[2-(3-methylphenoxy)ethyl]spiro[3.5]nonan-3-amine
CID 102951726
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
N,N-dimethyl-3-[2-[(2-methylcyclohexyl)amino]ethoxy]aniline
CID 62585348
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]pyrrolidin-3-amine
CID 62982691
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
1-[4-[2-(3-methylphenoxy)ethylamino]piperidin-1-yl]ethanone
CID 60664116
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 60696154
N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841620

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile (CID 62741177) is 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile is Cc1cccc(OCCNC2CCCCC2C#N)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile?
The InChIKey is SSMVMPWZTIESMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-4-7-15(11-13)19-10-9-18-16-8-3-2-6-14(16)12-17/h4-5,7,11,14,16,18H,2-3,6,8-10H2,1H3.
What are the key properties of 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile?
2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 62741177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).