1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine

C18H22N2 — CID 63795022

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H22N2/c1-2-17(19)11-14-7-9-18(10-8-14)20-12-15-5-3-4-6-16(15)13-20/h3-10,17H,2,11-13,19H2,1H3
InChIKeyYRFRIZIKIPPXFB-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.49
Rot. Bonds4

About 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine

1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine (PubChem CID 63795022) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine
PubChem CID63795022
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H22N2/c1-2-17(19)11-14-7-9-18(10-8-14)20-12-15-5-3-4-6-16(15)13-20/h3-10,17H,2,11-13,19H2,1H3
InChIKeyYRFRIZIKIPPXFB-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)-1,3-dihydroisoindole
CID 3383161
1-[4-(4,4-diethylpiperidin-1-yl)phenyl]butan-2-amine
CID 63794705
1-(4-phenylphenyl)butan-2-amine
CID 23591877
[4-(1,3-dihydroisoindol-2-yl)phenyl]methanol
CID 62206101
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]butan-2-amine
CID 63816691
1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]butan-2-amine
CID 66394480
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
1-[4-(2-methylphenyl)sulfanylphenyl]butan-2-amine
CID 55238363
2-(4-propylphenyl)-1,3-dihydroisoindol-4-amine
CID 43378747
5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
CID 117015537
1-(4-ethoxyphenyl)butan-2-amine
CID 43566029
1-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 63818591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine (CID 63795022) is 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(N2Cc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine?
The InChIKey is YRFRIZIKIPPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-2-17(19)11-14-7-9-18(10-8-14)20-12-15-5-3-4-6-16(15)13-20/h3-10,17H,2,11-13,19H2,1H3.
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine?
1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine has a molecular weight of 266.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine is sourced from PubChem (CID 63795022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).