2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine

C14H22BrN3 — CID 114048177

IUPAC2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
SMILESCCN1CCC(CNc2cc(C)c(N)cc2Br)C1
InChIInChI=1S/C14H22BrN3/c1-3-18-5-4-11(9-18)8-17-14-6-10(2)13(16)7-12(14)15/h6-7,11,17H,3-5,8-9,16H2,1-2H3
InChIKeyXBCNVRMKUVTCCG-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.09
Rot. Bonds4

About 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine

2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine (PubChem CID 114048177) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
PubChem CID114048177
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
SMILESCCN1CCC(CNc2cc(C)c(N)cc2Br)C1
InChIInChI=1S/C14H22BrN3/c1-3-18-5-4-11(9-18)8-17-14-6-10(2)13(16)7-12(14)15/h6-7,11,17H,3-5,8-9,16H2,1-2H3
InChIKeyXBCNVRMKUVTCCG-UHFFFAOYSA-N
XLogP3.09
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.09
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-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 62911118
1-N-[(1-ethylpiperidin-4-yl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590215
3-[(4-amino-2-bromo-5-methylanilino)methyl]cyclopentan-1-ol
CID 114146031
3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine
CID 113420407
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832
2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 79466433
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
2-N-[(1-ethylpiperidin-4-yl)methyl]-5-methylpyridine-2,4-diamine
CID 83265626
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80899426
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
CID 114016803
3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
CID 107872280

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine (CID 114048177) is 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine is CCN1CCC(CNc2cc(C)c(N)cc2Br)C1.
What is the InChIKey of 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine?
The InChIKey is XBCNVRMKUVTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-3-18-5-4-11(9-18)8-17-14-6-10(2)13(16)7-12(14)15/h6-7,11,17H,3-5,8-9,16H2,1-2H3.
What are the key properties of 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine?
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine has a molecular weight of 312.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114048177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).