N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine

C16H24N2O3 — CID 135004711

IUPACN-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1(C)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C16H24N2O3/c1-4-8-17(9-5-2)12-16(3)11-13-10-14(18(19)20)6-7-15(13)21-16/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyJRNFXZMAVLFMBZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.41
Rot. Bonds7

About N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine

N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine (PubChem CID 135004711) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
PubChem CID135004711
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CC1(C)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C16H24N2O3/c1-4-8-17(9-5-2)12-16(3)11-13-10-14(18(19)20)6-7-15(13)21-16/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyJRNFXZMAVLFMBZ-UHFFFAOYSA-N
XLogP3.41
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
CID 102583772
2,5-dinitro-3H-1-benzofuran-2-carboxylic acid
CID 152563895
6-chloro-2-ethyl-2-methyl-5-nitro-3H-1-benzofuran
CID 129284440
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
CID 177384044
CID 177384044
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine (CID 135004711) is N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine is CCCN(CCC)CC1(C)Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine?
The InChIKey is JRNFXZMAVLFMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-8-17(9-5-2)12-16(3)11-13-10-14(18(19)20)6-7-15(13)21-16/h6-7,10H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine?
N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine has a molecular weight of 292.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 135004711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).