4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine

C14H27N3O — CID 103009702

IUPAC4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCc1cnn(C)c1)COCCC
InChIInChI=1S/C14H27N3O/c1-4-8-15-14(12-18-9-5-2)7-6-13-10-16-17(3)11-13/h10-11,14-15H,4-9,12H2,1-3H3
InChIKeyBHKRYHMUIPWGBM-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.15
Rot. Bonds10

About 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine

4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine (PubChem CID 103009702) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine
PubChem CID103009702
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCc1cnn(C)c1)COCCC
InChIInChI=1S/C14H27N3O/c1-4-8-15-14(12-18-9-5-2)7-6-13-10-16-17(3)11-13/h10-11,14-15H,4-9,12H2,1-3H3
InChIKeyBHKRYHMUIPWGBM-UHFFFAOYSA-N
XLogP2.15
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-amine
CID 103029700
1-(1-methylpyrazol-4-yl)-N-propylundecan-3-amine
CID 103029553
4-(1-methylpyrazol-4-yl)-N-propyl-1-pyridin-4-ylbutan-2-amine
CID 103009812
1-(3-ethoxycyclobutyl)-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 103169839
5-(1-methylpyrazol-4-yl)-N-propylpentan-2-amine
CID 64504956
N-ethyl-4-(1-methylpyrazol-4-yl)-1-phenoxybutan-2-amine
CID 103009843
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103029843
4-ethoxy-4-methyl-1-(1-methylpyrazol-4-yl)-N-propylhexan-3-amine
CID 103012413
4-(2-methylphenyl)-1-propoxy-N-propylbutan-2-amine
CID 105165477
1-chloro-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-2-amine
CID 106180448
4-ethoxy-1-propoxy-N-propylbutan-2-amine
CID 112688262
2-N-ethyl-1-N,1-N-dimethyl-4-(1-methylpyrazol-4-yl)butane-1,2-diamine
CID 103011226

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine (CID 103009702) is 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine is CCCNC(CCc1cnn(C)c1)COCCC.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine?
The InChIKey is BHKRYHMUIPWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-8-15-14(12-18-9-5-2)7-6-13-10-16-17(3)11-13/h10-11,14-15H,4-9,12H2,1-3H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine?
4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine has a molecular weight of 253.39 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine is sourced from PubChem (CID 103009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).