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

C12H19N3O2 — CID 60895806

IUPACN'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
SMILESCc1ccc(CNCCCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-10-4-5-11(8-12(10)15(16)17)9-14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,9,13H2,1H3
InChIKeyJFZMGYWUJTVVJL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.73
Rot. Bonds7

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

N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine (PubChem CID 60895806) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
PubChem CID60895806
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
SMILESCc1ccc(CNCCCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-10-4-5-11(8-12(10)15(16)17)9-14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,9,13H2,1H3
InChIKeyJFZMGYWUJTVVJL-UHFFFAOYSA-N
XLogP1.73
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
CID 115600167
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
2-(2-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43224384
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine (CID 60895806) is N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine is Cc1ccc(CNCCCCN)cc1[N+](=O)[O-].
What is the InChIKey of N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine?
The InChIKey is JFZMGYWUJTVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10-4-5-11(8-12(10)15(16)17)9-14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,9,13H2,1H3.
What are the key properties of N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine?
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine has a molecular weight of 237.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60895806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).