N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine

C14H26ClN3 — CID 55005167

IUPACN-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCCCN(Cc1c(C)nn(C)c1Cl)C(C)CC
InChIInChI=1S/C14H26ClN3/c1-6-8-9-18(11(3)7-2)10-13-12(4)16-17(5)14(13)15/h11H,6-10H2,1-5H3
InChIKeyKSXIQFMVZPOGTF-UHFFFAOYSA-N
MW271.84 g/mol
LogP3.78
Rot. Bonds7

About N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine

N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 55005167) has the molecular formula C14H26ClN3 and a molecular weight of 271.84 g/mol. Its IUPAC name is N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID55005167
Molecular FormulaC14H26ClN3
Molecular Weight271.84 g/mol
Exact Mass271.18
IUPAC NameN-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCCCN(Cc1c(C)nn(C)c1Cl)C(C)CC
InChIInChI=1S/C14H26ClN3/c1-6-8-9-18(11(3)7-2)10-13-12(4)16-17(5)14(13)15/h11H,6-10H2,1-5H3
InChIKeyKSXIQFMVZPOGTF-UHFFFAOYSA-N
XLogP3.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 60795956
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propan-1-ol
CID 115666454
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 104862069
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine
CID 50960275
5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
CID 107204911
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide
CID 113469985
N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661433
ethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propylamino]acetate
CID 62028850
1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-ylhydrazine
CID 105245830
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79476509
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
CID 113469983

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine (CID 55005167) is N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine is CCCCN(Cc1c(C)nn(C)c1Cl)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is KSXIQFMVZPOGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3/c1-6-8-9-18(11(3)7-2)10-13-12(4)16-17(5)14(13)15/h11H,6-10H2,1-5H3.
What are the key properties of N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine?
N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 271.84 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 55005167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).