2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine

C29H27BrN4 — CID 159387073

IUPAC2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine
SMILESCc1cccc(N)c1Br.Cc1cccc2nc(N)c3ccccc3c12.Cc1ccccc1C#N
InChIInChI=1S/C14H12N2.C8H7N.C7H8BrN/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(15)16-12;1-7-4-2-3-5-8(7)6-9;1-5-3-2-4-6(9)7(5)8/h2-8H,1H3,(H2,15,16);2-5H,1H3;2-4H,9H2,1H3
InChIKeyLLQBKFMMYNAXEJ-UHFFFAOYSA-N
MW511.47 g/mol
LogP7.49
Rot. Bonds

About 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine

2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine (PubChem CID 159387073) has the molecular formula C29H27BrN4 and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine.

Molecular Properties

Compound Name2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine
PubChem CID159387073
Molecular FormulaC29H27BrN4
Molecular Weight511.47 g/mol
Exact Mass510.14
IUPAC Name2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine
SMILESCc1cccc(N)c1Br.Cc1cccc2nc(N)c3ccccc3c12.Cc1ccccc1C#N
InChIInChI=1S/C14H12N2.C8H7N.C7H8BrN/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(15)16-12;1-7-4-2-3-5-8(7)6-9;1-5-3-2-4-6(9)7(5)8/h2-8H,1H3,(H2,15,16);2-5H,1H3;2-4H,9H2,1H3
InChIKeyLLQBKFMMYNAXEJ-UHFFFAOYSA-N
XLogP7.49
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-[[2-(2-Bromophenyl)ethylamino]methyl]-3-methylquinolin-2-amine;hydrochloride
CID 44532071
7-[[2-(2-Bromophenyl)ethylamino]methyl]-4-methylquinolin-2-amine;hydrochloride
CID 44532073
3-[(2-Amino-3-pentylquinolin-5-yl)methyl]benzonitrile
CID 122192090
4-[(2-Amino-3-pentylquinolin-5-yl)methyl]benzonitrile
CID 122192091
2-Amino-4-(4-bromo-3-fluoroanilino)quinoline-3-carbonitrile
CID 69258702
2-Amino-4-(3-bromo-4-fluoroanilino)quinoline-3-carbonitrile
CID 141043182
2-Amino-4-(4-bromophenyl)benzo[h]quinoline-3-carbonitrile
CID 16680528
4-bromo-N-tert-butyl-3-phenylquinolin-2-amine
CID 72702003
1,2-Dihydro-2-imino-4-(pyren-3-yl)-6-(3-bromo-phenyl)pyridine-3-carbonitrile
CID 129769720
2-Amino-6-bromo-4-(4-bromophenyl)quinoline-3-carbonitrile
CID 129884503
2-Amino-6-(4-bromophenyl)-4-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)nicotinonitrile
CID 134813039
2-Methyl-5-phenylazoquinoline
CID 155818085

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine?
The IUPAC name of 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine (CID 159387073) is 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine.
What is the SMILES notation for 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine?
The canonical SMILES for 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine is Cc1cccc(N)c1Br.Cc1cccc2nc(N)c3ccccc3c12.Cc1ccccc1C#N.
What is the InChIKey of 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine?
The InChIKey is LLQBKFMMYNAXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C8H7N.C7H8BrN/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(15)16-12;1-7-4-2-3-5-8(7)6-9;1-5-3-2-4-6(9)7(5)8/h2-8H,1H3,(H2,15,16);2-5H,1H3;2-4H,9H2,1H3.
What are the key properties of 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine?
2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine has a molecular weight of 511.47 g/mol, XLogP of 7.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine is sourced from PubChem (CID 159387073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).