2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile

C14H12Br2N4 — CID 171497313

IUPAC2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile
SMILESN#Cc1c(Br)ccc(-c2ccc(N)c(CN)c2Br)c1N
InChIInChI=1S/C14H12Br2N4/c15-11-3-1-8(14(20)9(11)5-17)7-2-4-12(19)10(6-18)13(7)16/h1-4H,6,18-20H2
InChIKeyLIPWMALZUQSGDU-UHFFFAOYSA-N
MW396.09 g/mol
LogP3.37
Rot. Bonds2

About 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile

2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile (PubChem CID 171497313) has the molecular formula C14H12Br2N4 and a molecular weight of 396.09 g/mol. Its IUPAC name is 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile.

Molecular Properties

Compound Name2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile
PubChem CID171497313
Molecular FormulaC14H12Br2N4
Molecular Weight396.09 g/mol
Exact Mass393.94
IUPAC Name2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile
SMILESN#Cc1c(Br)ccc(-c2ccc(N)c(CN)c2Br)c1N
InChIInChI=1S/C14H12Br2N4/c15-11-3-1-8(14(20)9(11)5-17)7-2-4-12(19)10(6-18)13(7)16/h1-4H,6,18-20H2
InChIKeyLIPWMALZUQSGDU-UHFFFAOYSA-N
XLogP3.37
TPSA101.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.09
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
CID 171013972
2-amino-6-bromo-3-sulfanylbenzonitrile
CID 91874781
2-amino-3-bromoazulene-1-carbonitrile
CID 101482931
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
2-amino-3-bromo-6-iodobenzonitrile
CID 82014648
4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
CID 171014445
2,3-diamino-6-phenylbenzonitrile
CID 59218657
2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
CID 131191145
4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
CID 121374097
2,6-dibromobenzonitrile
CID 12683209
2-[4-(aminomethyl)phenoxy]-6-bromobenzonitrile
CID 106485665
3,6-dibromo-2-fluorobenzonitrile
CID 50997948

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile?
The IUPAC name of 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile (CID 171497313) is 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile.
What is the SMILES notation for 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile?
The canonical SMILES for 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile is N#Cc1c(Br)ccc(-c2ccc(N)c(CN)c2Br)c1N.
What is the InChIKey of 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile?
The InChIKey is LIPWMALZUQSGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N4/c15-11-3-1-8(14(20)9(11)5-17)7-2-4-12(19)10(6-18)13(7)16/h1-4H,6,18-20H2.
What are the key properties of 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile?
2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile has a molecular weight of 396.09 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile is sourced from PubChem (CID 171497313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).