N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine

C17H32ClN3 — CID 107815099

IUPACN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
SMILESCCc1nn(CC)c(CNCCCCCCC(C)C)c1Cl
InChIInChI=1S/C17H32ClN3/c1-5-15-17(18)16(21(6-2)20-15)13-19-12-10-8-7-9-11-14(3)4/h14,19H,5-13H2,1-4H3
InChIKeyNKOCWQMXHJTXRL-UHFFFAOYSA-N
MW313.92 g/mol
LogP4.81
Rot. Bonds11

About N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine (PubChem CID 107815099) has the molecular formula C17H32ClN3 and a molecular weight of 313.92 g/mol. Its IUPAC name is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
PubChem CID107815099
Molecular FormulaC17H32ClN3
Molecular Weight313.92 g/mol
Exact Mass313.23
IUPAC NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
SMILESCCc1nn(CC)c(CNCCCCCCC(C)C)c1Cl
InChIInChI=1S/C17H32ClN3/c1-5-15-17(18)16(21(6-2)20-15)13-19-12-10-8-7-9-11-14(3)4/h14,19H,5-13H2,1-4H3
InChIKeyNKOCWQMXHJTXRL-UHFFFAOYSA-N
XLogP4.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 114147580
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
CID 106117116
4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-N-cyclopropylbutanamide
CID 79377561
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417289
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104808
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106046742
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455672
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105001333
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494675

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine?
The IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine (CID 107815099) is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine.
What is the SMILES notation for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine?
The canonical SMILES for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine is CCc1nn(CC)c(CNCCCCCCC(C)C)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine?
The InChIKey is NKOCWQMXHJTXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32ClN3/c1-5-15-17(18)16(21(6-2)20-15)13-19-12-10-8-7-9-11-14(3)4/h14,19H,5-13H2,1-4H3.
What are the key properties of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine?
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine has a molecular weight of 313.92 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine is sourced from PubChem (CID 107815099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).