2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine

C13H24ClN3 — CID 107155741

IUPAC2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
SMILESCn1ccnc1CCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-13(2,3)9-11(14)10-15-6-5-12-16-7-8-17(12)4/h7-8,11,15H,5-6,9-10H2,1-4H3
InChIKeyCYCWYIBASFAYHU-UHFFFAOYSA-N
MW257.81 g/mol
LogP2.60
Rot. Bonds6

About 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine

2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine (PubChem CID 107155741) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
PubChem CID107155741
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
SMILESCn1ccnc1CCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C13H24ClN3/c1-13(2,3)9-11(14)10-15-6-5-12-16-7-8-17(12)4/h7-8,11,15H,5-6,9-10H2,1-4H3
InChIKeyCYCWYIBASFAYHU-UHFFFAOYSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 52.60
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

2,2-dimethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 63696362
N'-tert-butyl-N-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 107445440
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
2-ethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 114527770
3,3,3-trifluoro-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 64554814
2-methyl-1-[2-(1-methylimidazol-2-yl)ethylamino]butan-2-ol
CID 114493001
3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106328740
N-(2-tert-butylsulfonylethyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 106723544
1,1-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 114527728
N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 61214559
2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
CID 114527694
[4,4-dimethyl-1-(1-methylimidazol-2-yl)pentan-2-yl]hydrazine
CID 105220503

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine?
The IUPAC name of 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine (CID 107155741) is 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine.
What is the SMILES notation for 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine?
The canonical SMILES for 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine is Cn1ccnc1CCNCC(Cl)CC(C)(C)C.
What is the InChIKey of 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine?
The InChIKey is CYCWYIBASFAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-13(2,3)9-11(14)10-15-6-5-12-16-7-8-17(12)4/h7-8,11,15H,5-6,9-10H2,1-4H3.
What are the key properties of 2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine?
2-chloro-4,4-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine has a molecular weight of 257.81 g/mol, XLogP of 2.60, 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-(1-methylimidazol-2-yl)ethyl]pentan-1-amine is sourced from PubChem (CID 107155741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).