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

C11H17N3O2 — CID 60893430

IUPACN'-[(3-nitrophenyl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c12-6-1-2-7-13-9-10-4-3-5-11(8-10)14(15)16/h3-5,8,13H,1-2,6-7,9,12H2
InChIKeyDRGLWCLKFDTHOD-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.42
Rot. Bonds7

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

N'-[(3-nitrophenyl)methyl]butane-1,4-diamine (PubChem CID 60893430) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N'-[(3-nitrophenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-nitrophenyl)methyl]butane-1,4-diamine
PubChem CID60893430
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN'-[(3-nitrophenyl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c12-6-1-2-7-13-9-10-4-3-5-11(8-10)14(15)16/h3-5,8,13H,1-2,6-7,9,12H2
InChIKeyDRGLWCLKFDTHOD-UHFFFAOYSA-N
XLogP1.42
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.42
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

N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358

Frequently Asked Questions

What is the IUPAC name of N'-[(3-nitrophenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-nitrophenyl)methyl]butane-1,4-diamine (CID 60893430) is N'-[(3-nitrophenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-nitrophenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-nitrophenyl)methyl]butane-1,4-diamine is NCCCCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[(3-nitrophenyl)methyl]butane-1,4-diamine?
The InChIKey is DRGLWCLKFDTHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-6-1-2-7-13-9-10-4-3-5-11(8-10)14(15)16/h3-5,8,13H,1-2,6-7,9,12H2.
What are the key properties of N'-[(3-nitrophenyl)methyl]butane-1,4-diamine?
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-nitrophenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 60893430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).