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

C14H24ClN3 — CID 113359893

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine
SMILESCCn1cc(CNCC2(CCl)CCCCC2)cn1
InChIInChI=1S/C14H24ClN3/c1-2-18-10-13(9-17-18)8-16-12-14(11-15)6-4-3-5-7-14/h9-10,16H,2-8,11-12H2,1H3
InChIKeyMCAFDNQNNPRCNH-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.18
Rot. Bonds6

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

N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine (PubChem CID 113359893) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine
PubChem CID113359893
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine
SMILESCCn1cc(CNCC2(CCl)CCCCC2)cn1
InChIInChI=1S/C14H24ClN3/c1-2-18-10-13(9-17-18)8-16-12-14(11-15)6-4-3-5-7-14/h9-10,16H,2-8,11-12H2,1H3
InChIKeyMCAFDNQNNPRCNH-UHFFFAOYSA-N
XLogP3.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylcyclopentyl)methyl]-1-(1-ethylpyrazol-4-yl)methanamine
CID 103766160
1-(1-ethylpyrazol-4-yl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 103753080
[1-[[(1-ethylpyrazol-4-yl)methylamino]methyl]cyclopropyl]methanol
CID 79479607
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclobutyl]methyl]ethanamine
CID 65194929
N-[(1-ethylcyclobutyl)methyl]-1-(1-propylpyrazol-4-yl)methanamine
CID 103741109
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclohexyl]methyl]-2-methoxyethanamine
CID 62724381
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclobutyl]methyl]propan-2-amine
CID 65194328
1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]cyclobutan-1-amine
CID 115673834
1-(1-ethylpyrazol-4-yl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957579
N-[[1-[(1-ethylpyrazol-4-yl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024888
N-[(1-ethylcyclopentyl)methyl]-1-(1-propan-2-ylpyrazol-4-yl)methanamine
CID 103766176
1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 97337095

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine (CID 113359893) is N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine is CCn1cc(CNCC2(CCl)CCCCC2)cn1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine?
The InChIKey is MCAFDNQNNPRCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-2-18-10-13(9-17-18)8-16-12-14(11-15)6-4-3-5-7-14/h9-10,16H,2-8,11-12H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine has a molecular weight of 269.82 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-ethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 113359893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).