[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine

C16H22N4 — CID 82545229

IUPAC[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2ccccc2CN1CCCCn1ccnc1
InChIInChI=1S/C16H22N4/c17-11-16-15-6-2-1-5-14(15)12-20(16)9-4-3-8-19-10-7-18-13-19/h1-2,5-7,10,13,16H,3-4,8-9,11-12,17H2
InChIKeyCAQORZKVWNTRFM-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.18
Rot. Bonds6

About [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine

[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545229) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545229
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2ccccc2CN1CCCCn1ccnc1
InChIInChI=1S/C16H22N4/c17-11-16-15-6-2-1-5-14(15)12-20(16)9-4-3-8-19-10-7-18-13-19/h1-2,5-7,10,13,16H,3-4,8-9,11-12,17H2
InChIKeyCAQORZKVWNTRFM-UHFFFAOYSA-N
XLogP2.18
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-imidazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63948415
3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
CID 82544969
[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 110450092
[2-(3-methoxypropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545280
[2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545249
4-(imidazol-1-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 18713054
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-(8-phenyloctyl)imidazole
CID 102394184
[1-(3-imidazol-1-ylpropyl)piperidin-2-yl]methanamine
CID 61493086
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-imidazol-1-ylethyl)acetamide
CID 95125863
N-(2-imidazol-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262248
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194

Frequently Asked Questions

What is the IUPAC name of [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 82545229) is [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2ccccc2CN1CCCCn1ccnc1.
What is the InChIKey of [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is CAQORZKVWNTRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c17-11-16-15-6-2-1-5-14(15)12-20(16)9-4-3-8-19-10-7-18-13-19/h1-2,5-7,10,13,16H,3-4,8-9,11-12,17H2.
What are the key properties of [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 270.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).