2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline

C13H20N4O2 — CID 107350751

IUPAC2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
SMILESCN1CCCN(Cc2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C13H20N4O2/c1-15-6-3-7-16(9-8-15)10-11-4-2-5-12(13(11)14)17(18)19/h2,4-5H,3,6-10,14H2,1H3
InChIKeySUKUXYBRKBUYGZ-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.31
Rot. Bonds3

About 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline

2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline (PubChem CID 107350751) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
PubChem CID107350751
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
SMILESCN1CCCN(Cc2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C13H20N4O2/c1-15-6-3-7-16(9-8-15)10-11-4-2-5-12(13(11)14)17(18)19/h2,4-5H,3,6-10,14H2,1H3
InChIKeySUKUXYBRKBUYGZ-UHFFFAOYSA-N
XLogP1.31
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
[2-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CID 107113059
1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
CID 155387476
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline (CID 107350751) is 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline is CN1CCCN(Cc2cccc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline?
The InChIKey is SUKUXYBRKBUYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-15-6-3-7-16(9-8-15)10-11-4-2-5-12(13(11)14)17(18)19/h2,4-5H,3,6-10,14H2,1H3.
What are the key properties of 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline?
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline has a molecular weight of 264.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107350751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).