2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine

C16H27N3O2 — CID 79665482

IUPAC2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(CCc1ccc([N+](=O)[O-])cc1)CC(C)(C)CN
InChIInChI=1S/C16H27N3O2/c1-4-10-18(13-16(2,3)12-17)11-9-14-5-7-15(8-6-14)19(20)21/h5-8H,4,9-13,17H2,1-3H3
InChIKeyNQVBMMMWMORYII-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.83
Rot. Bonds9

About 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine

2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine (PubChem CID 79665482) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
PubChem CID79665482
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(CCc1ccc([N+](=O)[O-])cc1)CC(C)(C)CN
InChIInChI=1S/C16H27N3O2/c1-4-10-18(13-16(2,3)12-17)11-9-14-5-7-15(8-6-14)19(20)21/h5-8H,4,9-13,17H2,1-3H3
InChIKeyNQVBMMMWMORYII-UHFFFAOYSA-N
XLogP2.83
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.83
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

N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
ethane;1-nitro-4-propylbenzene
CID 123575523
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine
CID 79667815
N'-(2-ethylsulfonylethyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661692
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
2,2-dimethyl-N'-propyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine
CID 79661594
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 106891844
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine (CID 79665482) is 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine is CCCN(CCc1ccc([N+](=O)[O-])cc1)CC(C)(C)CN.
What is the InChIKey of 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine?
The InChIKey is NQVBMMMWMORYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-10-18(13-16(2,3)12-17)11-9-14-5-7-15(8-6-14)19(20)21/h5-8H,4,9-13,17H2,1-3H3.
What are the key properties of 2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine?
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine has a molecular weight of 293.41 g/mol, XLogP of 2.83, 9 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-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79665482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).