4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine

C12H18BrN3 — CID 62642302

IUPAC4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCN1CCCC1
InChIInChI=1S/C12H18BrN3/c13-10-3-4-12(11(14)9-10)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8,14H2
InChIKeyXXAFTDRVWPWNRW-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.54
Rot. Bonds4

About 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine

4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine (PubChem CID 62642302) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
PubChem CID62642302
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCCN1CCCC1
InChIInChI=1S/C12H18BrN3/c13-10-3-4-12(11(14)9-10)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8,14H2
InChIKeyXXAFTDRVWPWNRW-UHFFFAOYSA-N
XLogP2.54
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 61242311
4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 43348214
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
4-fluoro-2-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 62377830
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61324281
4-bromo-1-N-(2-cyclopentyloxyethyl)benzene-1,2-diamine
CID 63825845
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate
CID 59362866
4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 66110748
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine (CID 62642302) is 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCCN1CCCC1.
What is the InChIKey of 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
The InChIKey is XXAFTDRVWPWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c13-10-3-4-12(11(14)9-10)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8,14H2.
What are the key properties of 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine has a molecular weight of 284.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 62642302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).