N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine

C12H17IN2O2 — CID 66094131

IUPACN-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
SMILESCCNC(CC)Cc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H17IN2O2/c1-3-10(14-4-2)7-9-5-6-11(15(16)17)8-12(9)13/h5-6,8,10,14H,3-4,7H2,1-2H3
InChIKeyNTDZWUAEKUWDFT-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.13
Rot. Bonds6

About N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine

N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine (PubChem CID 66094131) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
PubChem CID66094131
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC NameN-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
SMILESCCNC(CC)Cc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H17IN2O2/c1-3-10(14-4-2)7-9-5-6-11(15(16)17)8-12(9)13/h5-6,8,10,14H,3-4,7H2,1-2H3
InChIKeyNTDZWUAEKUWDFT-UHFFFAOYSA-N
XLogP3.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
CID 66094544
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66094339
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362
2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891
N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64646106
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
N-ethyl-1-(4-nitrophenyl)sulfinylbutan-2-amine
CID 64653273

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine?
The IUPAC name of N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine (CID 66094131) is N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine.
What is the SMILES notation for N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine?
The canonical SMILES for N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine is CCNC(CC)Cc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine?
The InChIKey is NTDZWUAEKUWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-3-10(14-4-2)7-9-5-6-11(15(16)17)8-12(9)13/h5-6,8,10,14H,3-4,7H2,1-2H3.
What are the key properties of N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine?
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine has a molecular weight of 348.18 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine is sourced from PubChem (CID 66094131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).