N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine

C13H21N3O2 — CID 107442158

IUPACN'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)CNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-10(2)12(7-14)9-15-8-11-4-3-5-13(6-11)16(17)18/h3-6,10,12,15H,7-9,14H2,1-2H3
InChIKeyDNBGLANVPZJGEG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.92
Rot. Bonds7

About N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine

N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107442158) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
PubChem CID107442158
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)CNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-10(2)12(7-14)9-15-8-11-4-3-5-13(6-11)16(17)18/h3-6,10,12,15H,7-9,14H2,1-2H3
InChIKeyDNBGLANVPZJGEG-UHFFFAOYSA-N
XLogP1.92
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.92
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

2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529

Frequently Asked Questions

What is the IUPAC name of N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine (CID 107442158) is N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine is CC(C)C(CN)CNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is DNBGLANVPZJGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)12(7-14)9-15-8-11-4-3-5-13(6-11)16(17)18/h3-6,10,12,15H,7-9,14H2,1-2H3.
What are the key properties of N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine?
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 1.92, 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]-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107442158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).