1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine

C14H21IN2O2 — CID 66094544

IUPAC1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc([N+](=O)[O-])cc1I)C(C)C
InChIInChI=1S/C14H21IN2O2/c1-4-7-16-14(10(2)3)8-11-5-6-12(17(18)19)9-13(11)15/h5-6,9-10,14,16H,4,7-8H2,1-3H3
InChIKeyDCBKTTNGSDNEEY-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.77
Rot. Bonds7

About 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine

1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine (PubChem CID 66094544) has the molecular formula C14H21IN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
PubChem CID66094544
Molecular FormulaC14H21IN2O2
Molecular Weight376.24 g/mol
Exact Mass376.06
IUPAC Name1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc([N+](=O)[O-])cc1I)C(C)C
InChIInChI=1S/C14H21IN2O2/c1-4-7-16-14(10(2)3)8-11-5-6-12(17(18)19)9-13(11)15/h5-6,9-10,14,16H,4,7-8H2,1-3H3
InChIKeyDCBKTTNGSDNEEY-UHFFFAOYSA-N
XLogP3.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.77
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)-N,3-dimethylbutan-2-amine
CID 66094339
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
CID 60999532
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
N-[1-cyclopropyl-2-(2-methyl-4-nitrophenyl)ethyl]propan-1-amine
CID 63355424
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine (CID 66094544) is 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1ccc([N+](=O)[O-])cc1I)C(C)C.
What is the InChIKey of 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine?
The InChIKey is DCBKTTNGSDNEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O2/c1-4-7-16-14(10(2)3)8-11-5-6-12(17(18)19)9-13(11)15/h5-6,9-10,14,16H,4,7-8H2,1-3H3.
What are the key properties of 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine?
1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine has a molecular weight of 376.24 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 66094544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).