N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine

C12H22ClN3 — CID 107156123

IUPACN-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine
SMILESCCn1ccnc1NCC(Cl)CC(C)(C)C
InChIInChI=1S/C12H22ClN3/c1-5-16-7-6-14-11(16)15-9-10(13)8-12(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,14,15)
InChIKeyIYLRZFYHTOCQIT-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.36
Rot. Bonds5

About N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine

N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine (PubChem CID 107156123) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine
PubChem CID107156123
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine
SMILESCCn1ccnc1NCC(Cl)CC(C)(C)C
InChIInChI=1S/C12H22ClN3/c1-5-16-7-6-14-11(16)15-9-10(13)8-12(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,14,15)
InChIKeyIYLRZFYHTOCQIT-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-ethylimidazol-2-yl)-1-phenylethane-1,2-diamine
CID 55256491
3-[(1-ethylimidazol-2-yl)amino]-2,2-dimethylpropan-1-ol
CID 115360823
5-[(1-ethylimidazol-2-yl)amino]-4-methylpentanoic acid
CID 82017050
3-[(1-ethylimidazol-2-yl)amino]-2-methylbutan-2-ol
CID 127013523
4-[(1-ethylimidazol-2-yl)amino]-3-methoxybutanoic acid
CID 103153802
1-ethyl-N-octylimidazol-2-amine
CID 115568972
2,2-diethyl-N'-(1-ethylimidazol-2-yl)propane-1,3-diamine
CID 106251952
1-(2,2-dimethylbutyl)-N-(2-methylpropyl)imidazol-2-amine
CID 106583506
2-[(1-ethylimidazol-2-yl)amino]-1-thiophen-3-ylethanol
CID 106435664
2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 107155741
N-(1-ethylimidazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 106142947
4-[(1-ethylimidazol-2-yl)amino]butan-1-ol
CID 106842674

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine (CID 107156123) is N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine is CCn1ccnc1NCC(Cl)CC(C)(C)C.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine?
The InChIKey is IYLRZFYHTOCQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-5-16-7-6-14-11(16)15-9-10(13)8-12(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,14,15).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine?
N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine has a molecular weight of 243.78 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-1-ethylimidazol-2-amine is sourced from PubChem (CID 107156123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).