2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine

C15H25N3O2 — CID 79667471

IUPAC2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(Cc1ccccc1[N+](=O)[O-])CC(C)(C)CN
InChIInChI=1S/C15H25N3O2/c1-4-9-17(12-15(2,3)11-16)10-13-7-5-6-8-14(13)18(19)20/h5-8H,4,9-12,16H2,1-3H3
InChIKeyTWMNKMPCNRXTKS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.79
Rot. Bonds8

About 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine

2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine (PubChem CID 79667471) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
PubChem CID79667471
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(Cc1ccccc1[N+](=O)[O-])CC(C)(C)CN
InChIInChI=1S/C15H25N3O2/c1-4-9-17(12-15(2,3)11-16)10-13-7-5-6-8-14(13)18(19)20/h5-8H,4,9-12,16H2,1-3H3
InChIKeyTWMNKMPCNRXTKS-UHFFFAOYSA-N
XLogP2.79
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine
CID 79667815
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482
2,2-dimethyl-N'-propyl-N'-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 79662734
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine (CID 79667471) is 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine is CCCN(Cc1ccccc1[N+](=O)[O-])CC(C)(C)CN.
What is the InChIKey of 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine?
The InChIKey is TWMNKMPCNRXTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-9-17(12-15(2,3)11-16)10-13-7-5-6-8-14(13)18(19)20/h5-8H,4,9-12,16H2,1-3H3.
What are the key properties of 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine?
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79667471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).