2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline

C14H23N3O3 — CID 82037838

IUPAC2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
SMILESCCN(CC)CC(C)COc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H23N3O3/c1-4-16(5-2)9-11(3)10-20-14-7-6-12(17(18)19)8-13(14)15/h6-8,11H,4-5,9-10,15H2,1-3H3
InChIKeyBJALVLAPBUCKDQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.53
Rot. Bonds8

About 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline

2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline (PubChem CID 82037838) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline.

Molecular Properties

Compound Name2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
PubChem CID82037838
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
SMILESCCN(CC)CC(C)COc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H23N3O3/c1-4-16(5-2)9-11(3)10-20-14-7-6-12(17(18)19)8-13(14)15/h6-8,11H,4-5,9-10,15H2,1-3H3
InChIKeyBJALVLAPBUCKDQ-UHFFFAOYSA-N
XLogP2.53
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[3-(diethylamino)-2-methylpropoxy]-5-methylaniline
CID 82037132
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
CID 19835547
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
3-[3-(diethylamino)-2-methylpropoxy]thiophene-2-carboxylic acid
CID 82037725
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline?
The IUPAC name of 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline (CID 82037838) is 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline.
What is the SMILES notation for 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline?
The canonical SMILES for 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline is CCN(CC)CC(C)COc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline?
The InChIKey is BJALVLAPBUCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-16(5-2)9-11(3)10-20-14-7-6-12(17(18)19)8-13(14)15/h6-8,11H,4-5,9-10,15H2,1-3H3.
What are the key properties of 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline?
2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline has a molecular weight of 281.36 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline is sourced from PubChem (CID 82037838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).