2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine

C13H24ClN3 — CID 106252494

IUPAC2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine
SMILESCCC(CC)(CCl)CNCCCn1ccnc1
InChIInChI=1S/C13H24ClN3/c1-3-13(4-2,10-14)11-15-6-5-8-17-9-7-16-12-17/h7,9,12,15H,3-6,8,10-11H2,1-2H3
InChIKeyQHELDKNDHMDUPA-UHFFFAOYSA-N
MW257.81 g/mol
LogP2.91
Rot. Bonds9

About 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine

2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine (PubChem CID 106252494) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine
PubChem CID106252494
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine
SMILESCCC(CC)(CCl)CNCCCn1ccnc1
InChIInChI=1S/C13H24ClN3/c1-3-13(4-2,10-14)11-15-6-5-8-17-9-7-16-12-17/h7,9,12,15H,3-6,8,10-11H2,1-2H3
InChIKeyQHELDKNDHMDUPA-UHFFFAOYSA-N
XLogP2.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 52.91
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

N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
3-(3-imidazol-1-ylpropylamino)-2-methylpropane-1,2-diol
CID 66186936
3-(3-imidazol-1-ylpropylamino)-N,2,2-trimethylpropanamide
CID 114167351
1-(3-imidazol-1-ylpropylamino)-2,4-dimethylpentan-2-ol
CID 66174257
3-imidazol-1-yl-N-(2-methylsulfanylethyl)propan-1-amine
CID 60685316
(2R)-N-(3-imidazol-1-ylpropyl)-2-methylpentan-1-amine
CID 28993669
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069
N-ethenyl-3-imidazol-1-ylpropan-1-amine
CID 143541256
1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
3-imidazol-1-yl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 62756118
2-ethyl-N-(3-imidazol-1-ylpropyl)hexan-1-amine
CID 114004575

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine?
The IUPAC name of 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine (CID 106252494) is 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine?
The canonical SMILES for 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine is CCC(CC)(CCl)CNCCCn1ccnc1.
What is the InChIKey of 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine?
The InChIKey is QHELDKNDHMDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-3-13(4-2,10-14)11-15-6-5-8-17-9-7-16-12-17/h7,9,12,15H,3-6,8,10-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine?
2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine has a molecular weight of 257.81 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethyl-N-(3-imidazol-1-ylpropyl)butan-1-amine is sourced from PubChem (CID 106252494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).