4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline

C12H16BrN3O2 — CID 10757604

IUPAC4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
SMILESCc1c(Br)cc([N+](=O)[O-])c(N)c1CN1CCCC1
InChIInChI=1S/C12H16BrN3O2/c1-8-9(7-15-4-2-3-5-15)12(14)11(16(17)18)6-10(8)13/h6H,2-5,7,14H2,1H3
InChIKeyNICSISZANOWNOR-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.84
Rot. Bonds3

About 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline

4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 10757604) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
PubChem CID10757604
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
SMILESCc1c(Br)cc([N+](=O)[O-])c(N)c1CN1CCCC1
InChIInChI=1S/C12H16BrN3O2/c1-8-9(7-15-4-2-3-5-15)12(14)11(16(17)18)6-10(8)13/h6H,2-5,7,14H2,1H3
InChIKeyNICSISZANOWNOR-UHFFFAOYSA-N
XLogP2.84
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-methyl-2-(morpholin-4-ylmethyl)-6-nitroaniline
CID 10758766
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
3-methyl-6-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 10563767
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 57247974
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
CID 156905294
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline (CID 10757604) is 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline is Cc1c(Br)cc([N+](=O)[O-])c(N)c1CN1CCCC1.
What is the InChIKey of 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is NICSISZANOWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8-9(7-15-4-2-3-5-15)12(14)11(16(17)18)6-10(8)13/h6H,2-5,7,14H2,1H3.
What are the key properties of 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline?
4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 314.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 10757604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).