2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine

C12H22ClN3 — CID 107155778

IUPAC2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine
SMILESCC(C)(C)CC(Cl)CNCCn1cccn1
InChIInChI=1S/C12H22ClN3/c1-12(2,3)9-11(13)10-14-6-8-16-7-4-5-15-16/h4-5,7,11,14H,6,8-10H2,1-3H3
InChIKeyWQXZHGNTJICQLT-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.52
Rot. Bonds6

About 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine

2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine (PubChem CID 107155778) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine
PubChem CID107155778
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine
SMILESCC(C)(C)CC(Cl)CNCCn1cccn1
InChIInChI=1S/C12H22ClN3/c1-12(2,3)9-11(13)10-14-6-8-16-7-4-5-15-16/h4-5,7,11,14H,6,8-10H2,1-3H3
InChIKeyWQXZHGNTJICQLT-UHFFFAOYSA-N
XLogP2.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 61463069
3-chloro-2,2-dimethyl-N-(2-pyrazol-1-ylethyl)propan-1-amine
CID 115363430
2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 107155741
4-chloro-2,2-dimethyl-N-(2-pyrazol-1-ylethyl)butan-1-amine
CID 106139974
1-ethoxy-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 63932971
N-(2-pyrazol-1-ylethyl)pentan-1-amine
CID 61459569
3,3-dimethyl-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 115612293
3-(chloromethyl)-N-(2-pyrazol-1-ylethyl)pentan-3-amine
CID 65030085
1-cyclopropyl-2-(2-pyrazol-1-ylethylamino)ethanol
CID 63299027
N-(2-iodoethyl)-2-pyrazol-1-ylethanamine
CID 114505529
N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine
CID 62312530
N-(2-pyrazol-1-ylethyl)nonan-1-amine
CID 61463027

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine?
The IUPAC name of 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine (CID 107155778) is 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine.
What is the SMILES notation for 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine?
The canonical SMILES for 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine is CC(C)(C)CC(Cl)CNCCn1cccn1.
What is the InChIKey of 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine?
The InChIKey is WQXZHGNTJICQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-12(2,3)9-11(13)10-14-6-8-16-7-4-5-15-16/h4-5,7,11,14H,6,8-10H2,1-3H3.
What are the key properties of 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine?
2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethyl-N-(2-pyrazol-1-ylethyl)pentan-1-amine is sourced from PubChem (CID 107155778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).