N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride

C49H56BrClN2O4 — CID 158865969

IUPACN-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride
SMILESBrCC1CCc2ccc(OCc3ccccc3)cc2O1.C.Cl.NCc1ccccc1.c1ccc(CNCC2CCc3ccc(OCc4ccccc4)cc3O2)cc1
InChIInChI=1S/C24H25NO2.C17H17BrO2.C7H9N.CH4.ClH/c1-3-7-19(8-4-1)16-25-17-23-14-12-21-11-13-22(15-24(21)27-23)26-18-20-9-5-2-6-10-20;18-11-16-9-7-14-6-8-15(10-17(14)20-16)19-12-13-4-2-1-3-5-13;8-6-7-4-2-1-3-5-7;;/h1-11,13,15,23,25H,12,14,16-18H2;1-6,8,10,16H,7,9,11-12H2;1-5H,6,8H2;1H4;1H
InChIKeyPAZGXRWWWZMUDS-UHFFFAOYSA-N
MW852.35 g/mol
LogP11.31
Rot. Bonds12

About N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride

N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride (PubChem CID 158865969) has the molecular formula C49H56BrClN2O4 and a molecular weight of 852.35 g/mol. Its IUPAC name is N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride
PubChem CID158865969
Molecular FormulaC49H56BrClN2O4
Molecular Weight852.35 g/mol
Exact Mass850.31
IUPAC NameN-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride
SMILESBrCC1CCc2ccc(OCc3ccccc3)cc2O1.C.Cl.NCc1ccccc1.c1ccc(CNCC2CCc3ccc(OCc4ccccc4)cc3O2)cc1
InChIInChI=1S/C24H25NO2.C17H17BrO2.C7H9N.CH4.ClH/c1-3-7-19(8-4-1)16-25-17-23-14-12-21-11-13-22(15-24(21)27-23)26-18-20-9-5-2-6-10-20;18-11-16-9-7-14-6-8-15(10-17(14)20-16)19-12-13-4-2-1-3-5-13;8-6-7-4-2-1-3-5-7;;/h1-11,13,15,23,25H,12,14,16-18H2;1-6,8,10,16H,7,9,11-12H2;1-5H,6,8H2;1H4;1H
InChIKeyPAZGXRWWWZMUDS-UHFFFAOYSA-N
XLogP11.31
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.35
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride?
The IUPAC name of N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride (CID 158865969) is N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride?
The canonical SMILES for N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride is BrCC1CCc2ccc(OCc3ccccc3)cc2O1.C.Cl.NCc1ccccc1.c1ccc(CNCC2CCc3ccc(OCc4ccccc4)cc3O2)cc1.
What is the InChIKey of N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride?
The InChIKey is PAZGXRWWWZMUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2.C17H17BrO2.C7H9N.CH4.ClH/c1-3-7-19(8-4-1)16-25-17-23-14-12-21-11-13-22(15-24(21)27-23)26-18-20-9-5-2-6-10-20;18-11-16-9-7-14-6-8-15(10-17(14)20-16)19-12-13-4-2-1-3-5-13;8-6-7-4-2-1-3-5-7;;/h1-11,13,15,23,25H,12,14,16-18H2;1-6,8,10,16H,7,9,11-12H2;1-5H,6,8H2;1H4;1H.
What are the key properties of N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride?
N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride has a molecular weight of 852.35 g/mol, XLogP of 11.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanamine;2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene;methane;phenylmethanamine;hydrochloride is sourced from PubChem (CID 158865969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).