1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine

C11H17N3O2 — CID 63251626

IUPAC1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
SMILESCc1ccc(NCCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-8-3-4-10(7-11(8)14(15)16)13-6-5-9(2)12/h3-4,7,9,13H,5-6,12H2,1-2H3
InChIKeyKRFXYMATAYDASV-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.05
Rot. Bonds5

About 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine

1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine (PubChem CID 63251626) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
PubChem CID63251626
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
SMILESCc1ccc(NCCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-8-3-4-10(7-11(8)14(15)16)13-6-5-9(2)12/h3-4,7,9,13H,5-6,12H2,1-2H3
InChIKeyKRFXYMATAYDASV-UHFFFAOYSA-N
XLogP2.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine (CID 63251626) is 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine is Cc1ccc(NCCC(C)N)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine?
The InChIKey is KRFXYMATAYDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-3-4-10(7-11(8)14(15)16)13-6-5-9(2)12/h3-4,7,9,13H,5-6,12H2,1-2H3.
What are the key properties of 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine?
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine has a molecular weight of 223.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine is sourced from PubChem (CID 63251626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).