3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine

C15H23ClN4 — CID 116513862

IUPAC3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine
SMILESCN(Cc1cccc(Cl)c1)/C(=N/C1CCCCC1)NN
InChIInChI=1S/C15H23ClN4/c1-20(11-12-6-5-7-13(16)10-12)15(19-17)18-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11,17H2,1H3,(H,18,19)
InChIKeyIBTTUNDFJWIHGM-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.92
Rot. Bonds3

About 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine

3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine (PubChem CID 116513862) has the molecular formula C15H23ClN4 and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine
PubChem CID116513862
Molecular FormulaC15H23ClN4
Molecular Weight294.83 g/mol
Exact Mass294.16
IUPAC Name3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine
SMILESCN(Cc1cccc(Cl)c1)/C(=N/C1CCCCC1)NN
InChIInChI=1S/C15H23ClN4/c1-20(11-12-6-5-7-13(16)10-12)15(19-17)18-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11,17H2,1H3,(H,18,19)
InChIKeyIBTTUNDFJWIHGM-UHFFFAOYSA-N
XLogP2.92
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-cyclohexyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
CID 116513310
N-amino-2-(3-chlorophenyl)-N'-cyclopentylethanimidamide
CID 62504643
3-amino-2-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885302
N-amino-3-chloro-N'-cyclohexylbenzenecarboximidamide
CID 61363511
3-amino-1-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-1-methylguanidine
CID 116513845
3-amino-2-cyclohexyl-1-(cyclopropylmethyl)-1-methylguanidine
CID 104884329
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cycloheptan-1-amine
CID 62611190
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
CID 111305277
N-amino-2-(3-chlorophenoxy)-N'-cyclohexylpropanimidamide
CID 62227615

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine?
The IUPAC name of 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine (CID 116513862) is 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine.
What is the SMILES notation for 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine?
The canonical SMILES for 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine is CN(Cc1cccc(Cl)c1)/C(=N/C1CCCCC1)NN.
What is the InChIKey of 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine?
The InChIKey is IBTTUNDFJWIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4/c1-20(11-12-6-5-7-13(16)10-12)15(19-17)18-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine?
3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine has a molecular weight of 294.83 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-chlorophenyl)methyl]-2-cyclohexyl-1-methylguanidine is sourced from PubChem (CID 116513862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).