N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine

C10H16BrN3 — CID 134830652

IUPACN'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine
SMILESNCCNCCNc1cccc(Br)c1
InChIInChI=1S/C10H16BrN3/c11-9-2-1-3-10(8-9)14-7-6-13-5-4-12/h1-3,8,13-14H,4-7,12H2
InChIKeyJZFKADHFYHHWGB-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.41
Rot. Bonds6

About N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine

N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine (PubChem CID 134830652) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine
PubChem CID134830652
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC NameN'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine
SMILESNCCNCCNc1cccc(Br)c1
InChIInChI=1S/C10H16BrN3/c11-9-2-1-3-10(8-9)14-7-6-13-5-4-12/h1-3,8,13-14H,4-7,12H2
InChIKeyJZFKADHFYHHWGB-UHFFFAOYSA-N
XLogP1.41
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine (CID 134830652) is N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine is NCCNCCNc1cccc(Br)c1.
What is the InChIKey of N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine?
The InChIKey is JZFKADHFYHHWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c11-9-2-1-3-10(8-9)14-7-6-13-5-4-12/h1-3,8,13-14H,4-7,12H2.
What are the key properties of N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine?
N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine has a molecular weight of 258.16 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromoanilino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 134830652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).