4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine

C17H26N4O2 — CID 154940011

IUPAC4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
SMILESC=C(C)N(C(=C)C)c1ccc(N(C)CCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O2/c1-13(2)20(14(3)4)16-9-8-15(12-17(16)21(22)23)19(7)11-10-18(5)6/h8-9,12H,1,3,10-11H2,2,4-7H3
InChIKeyMQZQNRNFEREMHG-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.47
Rot. Bonds8

About 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine (PubChem CID 154940011) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
PubChem CID154940011
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
SMILESC=C(C)N(C(=C)C)c1ccc(N(C)CCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O2/c1-13(2)20(14(3)4)16-9-8-15(12-17(16)21(22)23)19(7)11-10-18(5)6/h8-9,12H,1,3,10-11H2,2,4-7H3
InChIKeyMQZQNRNFEREMHG-UHFFFAOYSA-N
XLogP3.47
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

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2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine (CID 154940011) is 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine is C=C(C)N(C(=C)C)c1ccc(N(C)CCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine?
The InChIKey is MQZQNRNFEREMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13(2)20(14(3)4)16-9-8-15(12-17(16)21(22)23)19(7)11-10-18(5)6/h8-9,12H,1,3,10-11H2,2,4-7H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine has a molecular weight of 318.42 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 154940011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).