2-nitro-5-(3-phenylpropoxy)aniline

C15H16N2O3 — CID 106752038

IUPAC2-nitro-5-(3-phenylpropoxy)aniline
SMILESNc1cc(OCCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c16-14-11-13(8-9-15(14)17(18)19)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,16H2
InChIKeyUSQDZXJMWAVVBM-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.19
Rot. Bonds6

About 2-nitro-5-(3-phenylpropoxy)aniline

2-nitro-5-(3-phenylpropoxy)aniline (PubChem CID 106752038) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-nitro-5-(3-phenylpropoxy)aniline.

Molecular Properties

Compound Name2-nitro-5-(3-phenylpropoxy)aniline
PubChem CID106752038
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-nitro-5-(3-phenylpropoxy)aniline
SMILESNc1cc(OCCCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c16-14-11-13(8-9-15(14)17(18)19)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,16H2
InChIKeyUSQDZXJMWAVVBM-UHFFFAOYSA-N
XLogP3.19
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
5-benzyl-2-nitroaniline
CID 166873369
5-[(2-bromophenyl)methoxy]-2-nitroaniline
CID 106752101
2-nitro-5-(3-pyridin-4-ylpropoxy)benzamide
CID 146333511
2-(3-phenylpropoxy)naphthalene
CID 13432986
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
CID 106749983

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3-phenylpropoxy)aniline?
The IUPAC name of 2-nitro-5-(3-phenylpropoxy)aniline (CID 106752038) is 2-nitro-5-(3-phenylpropoxy)aniline.
What is the SMILES notation for 2-nitro-5-(3-phenylpropoxy)aniline?
The canonical SMILES for 2-nitro-5-(3-phenylpropoxy)aniline is Nc1cc(OCCCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(3-phenylpropoxy)aniline?
The InChIKey is USQDZXJMWAVVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-14-11-13(8-9-15(14)17(18)19)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,16H2.
What are the key properties of 2-nitro-5-(3-phenylpropoxy)aniline?
2-nitro-5-(3-phenylpropoxy)aniline has a molecular weight of 272.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3-phenylpropoxy)aniline is sourced from PubChem (CID 106752038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).