4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine

C17H21N3O — CID 61070537

IUPAC4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
SMILESC#CCOc1ccccc1CNCCCCn1ccnc1
InChIInChI=1S/C17H21N3O/c1-2-13-21-17-8-4-3-7-16(17)14-18-9-5-6-11-20-12-10-19-15-20/h1,3-4,7-8,10,12,15,18H,5-6,9,11,13-14H2
InChIKeyZJHXORPKLWAVNW-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.47
Rot. Bonds9

About 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine

4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine (PubChem CID 61070537) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
PubChem CID61070537
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
SMILESC#CCOc1ccccc1CNCCCCn1ccnc1
InChIInChI=1S/C17H21N3O/c1-2-13-21-17-8-4-3-7-16(17)14-18-9-5-6-11-20-12-10-19-15-20/h1,3-4,7-8,10,12,15,18H,5-6,9,11,13-14H2
InChIKeyZJHXORPKLWAVNW-UHFFFAOYSA-N
XLogP2.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155361
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155455
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine
CID 115748322
N-but-3-ynyl-4-imidazol-1-ylbutan-1-amine
CID 63656270
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155511
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17206128
3-imidazol-1-yl-N-(quinolin-4-ylmethyl)propan-1-amine
CID 63850210
N-[(2-ethenylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 168665221
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
4-imidazol-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 61069061

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine (CID 61070537) is 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine is C#CCOc1ccccc1CNCCCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine?
The InChIKey is ZJHXORPKLWAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-13-21-17-8-4-3-7-16(17)14-18-9-5-6-11-20-12-10-19-15-20/h1,3-4,7-8,10,12,15,18H,5-6,9,11,13-14H2.
What are the key properties of 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine?
4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine has a molecular weight of 283.38 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 61070537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).