N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine

C16H30N4 — CID 103573230

IUPACN-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine
SMILESCCCn1cc(C2C(CNCC)CCCCN2C)cn1
InChIInChI=1S/C16H30N4/c1-4-9-20-13-15(12-18-20)16-14(11-17-5-2)8-6-7-10-19(16)3/h12-14,16-17H,4-11H2,1-3H3
InChIKeyQPJTXTLPIQYWOW-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.68
Rot. Bonds6

About N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine

N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine (PubChem CID 103573230) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine
PubChem CID103573230
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC NameN-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine
SMILESCCCn1cc(C2C(CNCC)CCCCN2C)cn1
InChIInChI=1S/C16H30N4/c1-4-9-20-13-15(12-18-20)16-14(11-17-5-2)8-6-7-10-19(16)3/h12-14,16-17H,4-11H2,1-3H3
InChIKeyQPJTXTLPIQYWOW-UHFFFAOYSA-N
XLogP2.68
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine
CID 103573232
N-[[2-(1-propylpyrazol-4-yl)cyclobutyl]methyl]ethanamine
CID 81018130
1-[2-(1-ethylpyrazol-4-yl)-1-methylpiperidin-3-yl]-N-methylmethanamine
CID 103570717
N-[[1-methyl-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 114075931
1-[2-(1-ethylpyrazol-4-yl)-1-propylazepan-3-yl]-N-methylmethanamine
CID 103570754
N-[[1-methyl-2-(3-propylimidazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 66130769
N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine
CID 114866623
N-[[2-(3-bromofuran-2-yl)-1-methylazepan-3-yl]methyl]ethanamine
CID 106889430
N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine
CID 113373157
N-[[1-methyl-2-(3-propylimidazol-4-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 66131370
N-[[4,4-dimethyl-2-(1-propylpyrazol-4-yl)cyclohexyl]methyl]propan-1-amine
CID 81023100
N-[[2-(1-propylpyrazol-4-yl)cyclobutyl]methyl]propan-2-amine
CID 81017644

Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine (CID 103573230) is N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine is CCCn1cc(C2C(CNCC)CCCCN2C)cn1.
What is the InChIKey of N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine?
The InChIKey is QPJTXTLPIQYWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-9-20-13-15(12-18-20)16-14(11-17-5-2)8-6-7-10-19(16)3/h12-14,16-17H,4-11H2,1-3H3.
What are the key properties of N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine?
N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine has a molecular weight of 278.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine is sourced from PubChem (CID 103573230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).