2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine

C14H23N3O3 — CID 83012694

IUPAC2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
SMILESCC(C)Oc1cc(NCC(C)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-10(2)20-14-8-12(6-7-13(14)17(18)19)15-9-11(3)16(4)5/h6-8,10-11,15H,9H2,1-5H3
InChIKeyYEYRGAQDGREIMX-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.74
Rot. Bonds7

About 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine

2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine (PubChem CID 83012694) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
PubChem CID83012694
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
SMILESCC(C)Oc1cc(NCC(C)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-10(2)20-14-8-12(6-7-13(14)17(18)19)15-9-11(3)16(4)5/h6-8,10-11,15H,9H2,1-5H3
InChIKeyYEYRGAQDGREIMX-UHFFFAOYSA-N
XLogP2.74
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine (CID 83012694) is 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine is CC(C)Oc1cc(NCC(C)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine?
The InChIKey is YEYRGAQDGREIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)20-14-8-12(6-7-13(14)17(18)19)15-9-11(3)16(4)5/h6-8,10-11,15H,9H2,1-5H3.
What are the key properties of 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine?
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine has a molecular weight of 281.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine is sourced from PubChem (CID 83012694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).