5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine

C23H24BrN3 — CID 54172160

IUPAC5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine
SMILES[H]/N=C1/C=C2C(=c3ccc(N)cc3=C(c3ccccc3)N2CCCCBr)CC1
InChIInChI=1S/C23H24BrN3/c24-12-4-5-13-27-22-15-18(26)9-11-20(22)19-10-8-17(25)14-21(19)23(27)16-6-2-1-3-7-16/h1-3,6-8,10,14-15,26H,4-5,9,11-13,25H2/b26-18+
InChIKeyOVTXHAVBLWNCKP-NLRVBDNBSA-N
MW422.37 g/mol
LogP3.76
Rot. Bonds5

About 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine

5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine (PubChem CID 54172160) has the molecular formula C23H24BrN3 and a molecular weight of 422.37 g/mol. Its IUPAC name is 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine.

Molecular Properties

Compound Name5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine
PubChem CID54172160
Molecular FormulaC23H24BrN3
Molecular Weight422.37 g/mol
Exact Mass421.12
IUPAC Name5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine
SMILES[H]/N=C1/C=C2C(=c3ccc(N)cc3=C(c3ccccc3)N2CCCCBr)CC1
InChIInChI=1S/C23H24BrN3/c24-12-4-5-13-27-22-15-18(26)9-11-20(22)19-10-8-17(25)14-21(19)23(27)16-6-2-1-3-7-16/h1-3,6-8,10,14-15,26H,4-5,9,11-13,25H2/b26-18+
InChIKeyOVTXHAVBLWNCKP-NLRVBDNBSA-N
XLogP3.76
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
CID 828168
4-benzyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine;hydrochloride
CID 44522064
Ethidium diazide
CID 115318
3-(8-Amino-3-imino-6-phenylphenanthridin-5-yl)propyl-diethyl-methylazanium
CID 11973120
3-Azidoethidium
CID 135603
3,8-Diazido-5-ethyl-6-phenylphenanthridinium chloride
CID 149262
3-(3,8-Diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium;diiodide
CID 53628239
C21H20BrN3
CID 53630235
Dimidium bromide, for surfactant tests
CID 131664166
5-Ethyl-3-imino-6-phenyl-phenanthridin-8-amine
CID 53630236
[4-(4-fluorobenzyl)-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-ylidene]amine;hydrochloride
CID 828174
4-[(4-bromophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
CID 1207840

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine?
The IUPAC name of 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine (CID 54172160) is 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine.
What is the SMILES notation for 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine?
The canonical SMILES for 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine is [H]/N=C1/C=C2C(=c3ccc(N)cc3=C(c3ccccc3)N2CCCCBr)CC1.
What is the InChIKey of 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine?
The InChIKey is OVTXHAVBLWNCKP-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H24BrN3/c24-12-4-5-13-27-22-15-18(26)9-11-20(22)19-10-8-17(25)14-21(19)23(27)16-6-2-1-3-7-16/h1-3,6-8,10,14-15,26H,4-5,9,11-13,25H2/b26-18+.
What are the key properties of 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine?
5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine has a molecular weight of 422.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutyl)-3-imino-6-phenyl-1,2-dihydrophenanthridin-8-amine is sourced from PubChem (CID 54172160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).