(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine

C21H28N2O — CID 110450218

IUPAC(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCCN1Cc2c(OCc3ccccc3)cccc2C1CN
InChIInChI=1S/C21H28N2O/c1-2-3-7-13-23-15-19-18(20(23)14-22)11-8-12-21(19)24-16-17-9-5-4-6-10-17/h4-6,8-12,20H,2-3,7,13-16,22H2,1H3
InChIKeyMBGUXAFZJOIBDQ-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.27
Rot. Bonds8

About (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine

(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine (PubChem CID 110450218) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine.

Molecular Properties

Compound Name(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
PubChem CID110450218
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCCN1Cc2c(OCc3ccccc3)cccc2C1CN
InChIInChI=1S/C21H28N2O/c1-2-3-7-13-23-15-19-18(20(23)14-22)11-8-12-21(19)24-16-17-9-5-4-6-10-17/h4-6,8-12,20H,2-3,7,13-16,22H2,1H3
InChIKeyMBGUXAFZJOIBDQ-UHFFFAOYSA-N
XLogP4.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine?
The IUPAC name of (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine (CID 110450218) is (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine.
What is the SMILES notation for (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine?
The canonical SMILES for (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine is CCCCCN1Cc2c(OCc3ccccc3)cccc2C1CN.
What is the InChIKey of (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine?
The InChIKey is MBGUXAFZJOIBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-2-3-7-13-23-15-19-18(20(23)14-22)11-8-12-21(19)24-16-17-9-5-4-6-10-17/h4-6,8-12,20H,2-3,7,13-16,22H2,1H3.
What are the key properties of (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine?
(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine has a molecular weight of 324.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine is sourced from PubChem (CID 110450218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).