1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine

C13H21N3O3 — CID 80837973

IUPAC1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NC(CC)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-4-10(9-19-3)15-12-8-6-7-11(14-5-2)13(12)16(17)18/h6-8,10,14-15H,4-5,9H2,1-3H3
InChIKeyBBUYWFCBEJXJGB-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.86
Rot. Bonds8

About 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine (PubChem CID 80837973) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
PubChem CID80837973
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NC(CC)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-4-10(9-19-3)15-12-8-6-7-11(14-5-2)13(12)16(17)18/h6-8,10,14-15H,4-5,9H2,1-3H3
InChIKeyBBUYWFCBEJXJGB-UHFFFAOYSA-N
XLogP2.86
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
CID 80791120
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
CID 80810177
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine (CID 80837973) is 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(NC(CC)COC)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine?
The InChIKey is BBUYWFCBEJXJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-10(9-19-3)15-12-8-6-7-11(14-5-2)13(12)16(17)18/h6-8,10,14-15H,4-5,9H2,1-3H3.
What are the key properties of 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80837973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).