N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine

C10H17ClN4 — CID 115455596

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine
SMILESCCn1ncnc1CNCC1(CCl)CC1
InChIInChI=1S/C10H17ClN4/c1-2-15-9(13-8-14-15)5-12-7-10(6-11)3-4-10/h8,12H,2-7H2,1H3
InChIKeyJNANIKKAMTZDBN-UHFFFAOYSA-N
MW228.73 g/mol
LogP1.41
Rot. Bonds6

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine (PubChem CID 115455596) has the molecular formula C10H17ClN4 and a molecular weight of 228.73 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine
PubChem CID115455596
Molecular FormulaC10H17ClN4
Molecular Weight228.73 g/mol
Exact Mass228.11
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine
SMILESCCn1ncnc1CNCC1(CCl)CC1
InChIInChI=1S/C10H17ClN4/c1-2-15-9(13-8-14-15)5-12-7-10(6-11)3-4-10/h8,12H,2-7H2,1H3
InChIKeyJNANIKKAMTZDBN-UHFFFAOYSA-N
XLogP1.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 51.41
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

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
CID 115455578
N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024457
1-(2-ethyl-1,2,4-triazol-3-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104760674
N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]ethanamine
CID 66023773
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 62696832
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 114173761
2-ethoxy-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 114941761
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025024
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine
CID 113359893
N,N-dimethyl-1-[[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]cyclobutan-1-amine
CID 105416460
N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 80695802
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-1-amine
CID 79101247

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine (CID 115455596) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine is CCn1ncnc1CNCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is JNANIKKAMTZDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4/c1-2-15-9(13-8-14-15)5-12-7-10(6-11)3-4-10/h8,12H,2-7H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 228.73 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 115455596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).