1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine

C12H21ClN4 — CID 107054064

IUPAC1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCC2CCCCC2CCl)nn1
InChIInChI=1S/C12H21ClN4/c1-17-9-12(15-16-17)8-14-7-11-5-3-2-4-10(11)6-13/h9-11,14H,2-8H2,1H3
InChIKeyUABIHCFPJOFPJK-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine

1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine (PubChem CID 107054064) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine
PubChem CID107054064
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCC2CCCCC2CCl)nn1
InChIInChI=1S/C12H21ClN4/c1-17-9-12(15-16-17)8-14-7-11-5-3-2-4-10(11)6-13/h9-11,14H,2-8H2,1H3
InChIKeyUABIHCFPJOFPJK-UHFFFAOYSA-N
XLogP1.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)cyclohexyl]-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 107054065
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 62755280
N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166795
2-(chloromethyl)-1-[(1-methyltriazol-4-yl)methyl]piperidine
CID 107053958
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 63983700
4-chloro-N-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-amine
CID 107054010
N-[(1-methyltriazol-4-yl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 62756684
1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
CID 107867129
N,N-dimethyl-1-[[(1-methyltriazol-4-yl)methylamino]methyl]cyclobutan-1-amine
CID 105415593
2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191
3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054038
2-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 64927615

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine (CID 107054064) is 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine is Cn1cc(CNCC2CCCCC2CCl)nn1.
What is the InChIKey of 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The InChIKey is UABIHCFPJOFPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-17-9-12(15-16-17)8-14-7-11-5-3-2-4-10(11)6-13/h9-11,14H,2-8H2,1H3.
What are the key properties of 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine?
1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine has a molecular weight of 256.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 107054064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).