(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C16H19N3O3 — CID 97062412

IUPAC(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCNc1ccc(CN[C@@H]2CCCc3occc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3/c1-17-14-6-5-11(9-15(14)19(20)21)10-18-13-3-2-4-16-12(13)7-8-22-16/h5-9,13,17-18H,2-4,10H2,1H3/t13-/m1/s1
InChIKeySCUXFVBMSSNHSD-CYBMUJFWSA-N
MW301.35 g/mol
LogP3.40
Rot. Bonds5

About (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 97062412) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID97062412
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCNc1ccc(CN[C@@H]2CCCc3occc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3/c1-17-14-6-5-11(9-15(14)19(20)21)10-18-13-3-2-4-16-12(13)7-8-22-16/h5-9,13,17-18H,2-4,10H2,1H3/t13-/m1/s1
InChIKeySCUXFVBMSSNHSD-CYBMUJFWSA-N
XLogP3.40
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
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'}

Analyze (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-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

3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one
CID 91641965
N-[(4-cyclopropylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 79969251
N-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208228
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43435311
N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103581556
2-methoxy-5-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208252
N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466227
2-[4-[[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]methyl]phenyl]propan-2-ol
CID 129402709
N-[(1-methylpyrrol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 66399566
3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
CID 43208274
N-[(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466014

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 97062412) is (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is CNc1ccc(CN[C@@H]2CCCc3occc32)cc1[N+](=O)[O-].
What is the InChIKey of (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is SCUXFVBMSSNHSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-17-14-6-5-11(9-15(14)19(20)21)10-18-13-3-2-4-16-12(13)7-8-22-16/h5-9,13,17-18H,2-4,10H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 301.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 97062412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).