N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine

C16H19N3 — CID 115725305

IUPACN-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H19N3/c1-4-5-13(2)18-14(3)15-6-8-16(9-7-15)19-11-10-17-12-19/h1,6-14,18H,5H2,2-3H3
InChIKeyCOFBWTXPHYYECY-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.93
Rot. Bonds5

About N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine

N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine (PubChem CID 115725305) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine
PubChem CID115725305
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC NameN-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H19N3/c1-4-5-13(2)18-14(3)15-6-8-16(9-7-15)19-11-10-17-12-19/h1,6-14,18H,5H2,2-3H3
InChIKeyCOFBWTXPHYYECY-UHFFFAOYSA-N
XLogP2.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxybutan-2-amine
CID 64603200
1-ethylsulfanyl-N-[1-(4-imidazol-1-ylphenyl)ethyl]propan-2-amine
CID 115725692
3-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-methoxybutan-1-ol
CID 103785496
1-(4-imidazol-1-ylphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]ethanamine
CID 103905169
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
1-(4-imidazol-1-ylphenyl)ethanamine;dihydrochloride
CID 91654248
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 60815706
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 97107459
1-[4-[(1R)-1-(sulfamoylamino)ethyl]phenyl]imidazole
CID 97088566

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine (CID 115725305) is N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine is C#CCC(C)NC(C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine?
The InChIKey is COFBWTXPHYYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-4-5-13(2)18-14(3)15-6-8-16(9-7-15)19-11-10-17-12-19/h1,6-14,18H,5H2,2-3H3.
What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine?
N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine has a molecular weight of 253.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]pent-4-yn-2-amine is sourced from PubChem (CID 115725305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).