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

C12H20ClN3 — CID 115455618

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
SMILESCC(C)n1ccc(CNCC2(CCl)CC2)n1
InChIInChI=1S/C12H20ClN3/c1-10(2)16-6-3-11(15-16)7-14-9-12(8-13)4-5-12/h3,6,10,14H,4-5,7-9H2,1-2H3
InChIKeyYOYUOQRLYRVVLW-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.57
Rot. Bonds6

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

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine (PubChem CID 115455618) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
PubChem CID115455618
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
SMILESCC(C)n1ccc(CNCC2(CCl)CC2)n1
InChIInChI=1S/C12H20ClN3/c1-10(2)16-6-3-11(15-16)7-14-9-12(8-13)4-5-12/h3,6,10,14H,4-5,7-9H2,1-2H3
InChIKeyYOYUOQRLYRVVLW-UHFFFAOYSA-N
XLogP2.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.57
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-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 103969206
4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]oxan-4-ol
CID 81131226
[1-[[(1-butan-2-ylpyrazol-3-yl)methylamino]methyl]cyclopropyl]methanol
CID 115454619
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
CID 106122187
3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 114503659
3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 106306283
N,N,2,2-tetramethyl-N'-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 64771973
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole
CID 66033963
N-[(1-methylpyrrol-2-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122168776
N-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclobutanamine
CID 64771100
N,N-dimethyl-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]aniline
CID 122168247

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine (CID 115455618) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine is CC(C)n1ccc(CNCC2(CCl)CC2)n1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
The InChIKey is YOYUOQRLYRVVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-10(2)16-6-3-11(15-16)7-14-9-12(8-13)4-5-12/h3,6,10,14H,4-5,7-9H2,1-2H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine has a molecular weight of 241.77 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine is sourced from PubChem (CID 115455618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).