N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine

C15H26ClN3 — CID 103969206

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
SMILESCC(C)n1ccc(CNCC2(CCl)CCCCC2)n1
InChIInChI=1S/C15H26ClN3/c1-13(2)19-9-6-14(18-19)10-17-12-15(11-16)7-4-3-5-8-15/h6,9,13,17H,3-5,7-8,10-12H2,1-2H3
InChIKeyPELPVPDSWKWIHE-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.74
Rot. Bonds6

About N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine

N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine (PubChem CID 103969206) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
PubChem CID103969206
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
SMILESCC(C)n1ccc(CNCC2(CCl)CCCCC2)n1
InChIInChI=1S/C15H26ClN3/c1-13(2)19-9-6-14(18-19)10-17-12-15(11-16)7-4-3-5-8-15/h6,9,13,17H,3-5,7-8,10-12H2,1-2H3
InChIKeyPELPVPDSWKWIHE-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine (CID 103969206) is N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine is CC(C)n1ccc(CNCC2(CCl)CCCCC2)n1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
The InChIKey is PELPVPDSWKWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-13(2)19-9-6-14(18-19)10-17-12-15(11-16)7-4-3-5-8-15/h6,9,13,17H,3-5,7-8,10-12H2,1-2H3.
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine has a molecular weight of 283.85 g/mol, XLogP of 3.74, 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-propan-2-ylpyrazol-3-yl)methanamine is sourced from PubChem (CID 103969206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).