N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine

C19H26N2O2S — CID 19026409

IUPACN-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine
SMILESCCN(CCCCc1ccc([N+](=O)[O-])cc1)C(C)Cc1ccsc1
InChIInChI=1S/C19H26N2O2S/c1-3-20(16(2)14-18-11-13-24-15-18)12-5-4-6-17-7-9-19(10-8-17)21(22)23/h7-11,13,15-16H,3-6,12,14H2,1-2H3
InChIKeyCCQHVTBABSQAKA-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.93
Rot. Bonds10

About N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine

N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine (PubChem CID 19026409) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine
PubChem CID19026409
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine
SMILESCCN(CCCCc1ccc([N+](=O)[O-])cc1)C(C)Cc1ccsc1
InChIInChI=1S/C19H26N2O2S/c1-3-20(16(2)14-18-11-13-24-15-18)12-5-4-6-17-7-9-19(10-8-17)21(22)23/h7-11,13,15-16H,3-6,12,14H2,1-2H3
InChIKeyCCQHVTBABSQAKA-UHFFFAOYSA-N
XLogP4.93
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,5-Bis(4-nitrophenyl)thiophene
CID 4373578
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 53330118
(4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784457
1-[2-(4-Nitrophenyl)ethyl]-4-(5-nitrothiophen-2-yl)piperazine
CID 44328132
Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-nitrophenyl)methyl)-, monohydrochloride
CID 3041300
4-(5-Nitrothiophen-2-yl)aniline
CID 85864891
2-(4-Nitrophenyl)thiophene
CID 609512
2-(4-Nitrophenyl)-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3062042
2-Ethylsulfanyl-4-(4-nitrophenyl)thiophene
CID 44392652
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675462
4-(5-Nitrothiophen-2-yl)aniline;hydrochloride
CID 134157842
2-[(4-Nitrophenyl)methylsulfanyl]thiophene
CID 2819614

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine?
The IUPAC name of N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine (CID 19026409) is N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine is CCN(CCCCc1ccc([N+](=O)[O-])cc1)C(C)Cc1ccsc1.
What is the InChIKey of N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine?
The InChIKey is CCQHVTBABSQAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-3-20(16(2)14-18-11-13-24-15-18)12-5-4-6-17-7-9-19(10-8-17)21(22)23/h7-11,13,15-16H,3-6,12,14H2,1-2H3.
What are the key properties of N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine?
N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine has a molecular weight of 346.50 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine is sourced from PubChem (CID 19026409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).