(1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine

C20H26BrN5 — CID 166877911

IUPAC(1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(Br)cc2C(Nc2cccc(N(C)C)c2)CCN1N
InChIInChI=1S/C20H26BrN5/c1-13(22)20-17-8-7-14(21)11-18(17)19(9-10-26(20)23)24-15-5-4-6-16(12-15)25(2)3/h4-8,11-12,19,24H,9-10,22-23H2,1-3H3/b20-13-
InChIKeyIJDDHHMGTUJIHX-MOSHPQCFSA-N
MW416.37 g/mol
LogP3.89
Rot. Bonds3

About (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine

(1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine (PubChem CID 166877911) has the molecular formula C20H26BrN5 and a molecular weight of 416.37 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine
PubChem CID166877911
Molecular FormulaC20H26BrN5
Molecular Weight416.37 g/mol
Exact Mass415.14
IUPAC Name(1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(Br)cc2C(Nc2cccc(N(C)C)c2)CCN1N
InChIInChI=1S/C20H26BrN5/c1-13(22)20-17-8-7-14(21)11-18(17)19(9-10-26(20)23)24-15-5-4-6-16(12-15)25(2)3/h4-8,11-12,19,24H,9-10,22-23H2,1-3H3/b20-13-
InChIKeyIJDDHHMGTUJIHX-MOSHPQCFSA-N
XLogP3.89
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine (CID 166877911) is (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine is C/C(N)=C1\c2ccc(Br)cc2C(Nc2cccc(N(C)C)c2)CCN1N.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The InChIKey is IJDDHHMGTUJIHX-MOSHPQCFSA-N. The full InChI is InChI=1S/C20H26BrN5/c1-13(22)20-17-8-7-14(21)11-18(17)19(9-10-26(20)23)24-15-5-4-6-16(12-15)25(2)3/h4-8,11-12,19,24H,9-10,22-23H2,1-3H3/b20-13-.
What are the key properties of (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
(1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine has a molecular weight of 416.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-7-bromo-5-N-[3-(dimethylamino)phenyl]-4,5-dihydro-3H-2-benzazepine-2,5-diamine is sourced from PubChem (CID 166877911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).