3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine

C12H22ClN3 — CID 114531717

IUPAC3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)CCc1nccn1C
InChIInChI=1S/C12H22ClN3/c1-11(2)16(8-4-6-13)9-5-12-14-7-10-15(12)3/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyATVNHQLODUCBFK-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.30
Rot. Bonds7

About 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine

3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine (PubChem CID 114531717) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine
PubChem CID114531717
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)CCc1nccn1C
InChIInChI=1S/C12H22ClN3/c1-11(2)16(8-4-6-13)9-5-12-14-7-10-15(12)3/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyATVNHQLODUCBFK-UHFFFAOYSA-N
XLogP2.30
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
CID 114527902
N-(3-chloropropyl)-1-methyl-N-propan-2-ylimidazol-2-amine
CID 63388587
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-(5-chloro-4-methylpentyl)-1-methylimidazole
CID 114532201
(E)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylbut-2-en-1-amine
CID 50965346
6-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]hexan-1-amine
CID 63026955
1-N-methyl-1-N-[2-(1-methylimidazol-2-yl)ethyl]propane-1,2-diamine
CID 114531856
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
2-(4-bromopentyl)-1-methylimidazole
CID 79761341
2-butyl-1-methylimidazole;propan-2-ol;hydrochloride
CID 175427574
N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114525994

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine (CID 114531717) is 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)CCc1nccn1C.
What is the InChIKey of 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is ATVNHQLODUCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-11(2)16(8-4-6-13)9-5-12-14-7-10-15(12)3/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 114531717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).