N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride

C14H28ClN3 — CID 126967235

IUPACN-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cnn(C(C)C)c1.Cl
InChIInChI=1S/C14H27N3.ClH/c1-4-5-6-7-8-9-15-10-14-11-16-17(12-14)13(2)3;/h11-13,15H,4-10H2,1-3H3;1H
InChIKeyMSUSCPKVXDVDKJ-UHFFFAOYSA-N
MW273.85 g/mol
LogP3.95
Rot. Bonds9

About N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride

N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride (PubChem CID 126967235) has the molecular formula C14H28ClN3 and a molecular weight of 273.85 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
PubChem CID126967235
Molecular FormulaC14H28ClN3
Molecular Weight273.85 g/mol
Exact Mass273.20
IUPAC NameN-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cnn(C(C)C)c1.Cl
InChIInChI=1S/C14H27N3.ClH/c1-4-5-6-7-8-9-15-10-14-11-16-17(12-14)13(2)3;/h11-13,15H,4-10H2,1-3H3;1H
InChIKeyMSUSCPKVXDVDKJ-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 53.95
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

N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
CID 126967036
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270975
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 113234781
2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 126967018
N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
CID 115694223
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
CID 126967924
3-morpholin-4-yl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine;dihydrochloride
CID 126967380
N-[(1-butan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270583
2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 115623018
N-ethyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanesulfonamide
CID 113234815
3-[4-(aminomethyl)pyrazol-1-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine
CID 146554374
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride (CID 126967235) is N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1cnn(C(C)C)c1.Cl.
What is the InChIKey of N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride?
The InChIKey is MSUSCPKVXDVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3.ClH/c1-4-5-6-7-8-9-15-10-14-11-16-17(12-14)13(2)3;/h11-13,15H,4-10H2,1-3H3;1H.
What are the key properties of N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride?
N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride has a molecular weight of 273.85 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 126967235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).