N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine

C16H23N3 — CID 114333307

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine
SMILESCn1ccnc1CCNCCCCc1ccccc1
InChIInChI=1S/C16H23N3/c1-19-14-13-18-16(19)10-12-17-11-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3
InChIKeyGOTUGZOKHPLXMN-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.58
Rot. Bonds8

About N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine

N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine (PubChem CID 114333307) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine
PubChem CID114333307
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine
SMILESCn1ccnc1CCNCCCCc1ccccc1
InChIInChI=1S/C16H23N3/c1-19-14-13-18-16(19)10-12-17-11-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3
InChIKeyGOTUGZOKHPLXMN-UHFFFAOYSA-N
XLogP2.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 61214559
N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-2-amine
CID 61213282
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 64503736
N-methyl-4-(1-methylimidazol-2-yl)butan-1-amine
CID 79762044
N'-tert-butyl-N-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 107445440
3,3,3-trifluoro-N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 64554814
N-ethyl-1-(1-methylimidazol-2-yl)-5-phenylpentan-2-amine
CID 105167284
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine (CID 114333307) is N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine is Cn1ccnc1CCNCCCCc1ccccc1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is GOTUGZOKHPLXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-19-14-13-18-16(19)10-12-17-11-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3.
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine?
N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 114333307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).