1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine

C21H20N2O — CID 110179031

IUPAC1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
SMILESc1ccc(Nc2ccc(NCC3Cc4ccccc4O3)cc2)cc1
InChIInChI=1S/C21H20N2O/c1-2-7-18(8-3-1)23-19-12-10-17(11-13-19)22-15-20-14-16-6-4-5-9-21(16)24-20/h1-13,20,22-23H,14-15H2
InChIKeyJTURVEKBQGUJME-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.85
Rot. Bonds5

About 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine

1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine (PubChem CID 110179031) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
PubChem CID110179031
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
SMILESc1ccc(Nc2ccc(NCC3Cc4ccccc4O3)cc2)cc1
InChIInChI=1S/C21H20N2O/c1-2-7-18(8-3-1)23-19-12-10-17(11-13-19)22-15-20-14-16-6-4-5-9-21(16)24-20/h1-13,20,22-23H,14-15H2
InChIKeyJTURVEKBQGUJME-UHFFFAOYSA-N
XLogP4.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384
4-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365408
2-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365211
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclopropanamine
CID 43163825
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridine-2-carboxylic acid
CID 62233203
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrazine-2,5-diamine
CID 80652598
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)furan-2-carboxylic acid
CID 62233383
propan-2-yl N-[[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]phenyl]methyl]carbamate
CID 124843929
2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide
CID 107277712

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine (CID 110179031) is 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine is c1ccc(Nc2ccc(NCC3Cc4ccccc4O3)cc2)cc1.
What is the InChIKey of 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine?
The InChIKey is JTURVEKBQGUJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-2-7-18(8-3-1)23-19-12-10-17(11-13-19)22-15-20-14-16-6-4-5-9-21(16)24-20/h1-13,20,22-23H,14-15H2.
What are the key properties of 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine?
1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine has a molecular weight of 316.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 110179031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).