N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline

C20H16BrN7 — CID 118530723

IUPACN,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
SMILESBrc1ccc(N(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H16BrN7/c21-15-9-11-16(12-10-15)26(13-27-19-7-3-1-5-17(19)22-24-27)14-28-20-8-4-2-6-18(20)23-25-28/h1-12H,13-14H2
InChIKeySSYZIZRYYNWOEN-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.06
Rot. Bonds5

About N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline

N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline (PubChem CID 118530723) has the molecular formula C20H16BrN7 and a molecular weight of 434.30 g/mol. Its IUPAC name is N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline.

Molecular Properties

Compound NameN,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
PubChem CID118530723
Molecular FormulaC20H16BrN7
Molecular Weight434.30 g/mol
Exact Mass433.07
IUPAC NameN,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
SMILESBrc1ccc(N(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H16BrN7/c21-15-9-11-16(12-10-15)26(13-27-19-7-3-1-5-17(19)22-24-27)14-28-20-8-4-2-6-18(20)23-25-28/h1-12H,13-14H2
InChIKeySSYZIZRYYNWOEN-UHFFFAOYSA-N
XLogP4.06
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
CID 3106035
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 139072726
N-(benzotriazol-1-ylmethyl)-N-tert-butylaniline
CID 3575493
N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
CID 3775401
N-(benzotriazol-1-ylmethyl)-N-ethylnaphthalen-1-amine
CID 3523025
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
CID 3742816
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
N-(benzotriazol-1-ylmethyl)-4-dodecyl-N-(4-dodecylphenyl)aniline
CID 155230047
1-[(4-bromophenyl)methoxy]benzotriazole
CID 2966833
1-(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3662418

Frequently Asked Questions

What is the IUPAC name of N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline?
The IUPAC name of N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline (CID 118530723) is N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline.
What is the SMILES notation for N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline?
The canonical SMILES for N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline is Brc1ccc(N(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1.
What is the InChIKey of N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline?
The InChIKey is SSYZIZRYYNWOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN7/c21-15-9-11-16(12-10-15)26(13-27-19-7-3-1-5-17(19)22-24-27)14-28-20-8-4-2-6-18(20)23-25-28/h1-12H,13-14H2.
What are the key properties of N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline?
N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline has a molecular weight of 434.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline is sourced from PubChem (CID 118530723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).