N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine

C13H20ClN3 — CID 106224939

IUPACN-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1[nH]c(CCCC)nc1Cl
InChIInChI=1S/C13H20ClN3/c1-4-7-8-12-16-11(13(14)17-12)9-15-10(5-2)6-3/h2,10,15H,4,6-9H2,1,3H3,(H,16,17)
InChIKeyQQDQSWCCYJIVPW-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.91
Rot. Bonds7

About N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine

N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine (PubChem CID 106224939) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine
PubChem CID106224939
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1[nH]c(CCCC)nc1Cl
InChIInChI=1S/C13H20ClN3/c1-4-7-8-12-16-11(13(14)17-12)9-15-10(5-2)6-3/h2,10,15H,4,6-9H2,1,3H3,(H,16,17)
InChIKeyQQDQSWCCYJIVPW-UHFFFAOYSA-N
XLogP2.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine (CID 106224939) is N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1[nH]c(CCCC)nc1Cl.
What is the InChIKey of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine?
The InChIKey is QQDQSWCCYJIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-4-7-8-12-16-11(13(14)17-12)9-15-10(5-2)6-3/h2,10,15H,4,6-9H2,1,3H3,(H,16,17).
What are the key properties of N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine?
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine has a molecular weight of 253.78 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106224939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).