N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline

C17H20N2O3 — CID 112798558

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H20N2O3/c1-3-4-13-5-7-15(8-6-13)18-12-14-11-16(19(20)21)9-10-17(14)22-2/h5-11,18H,3-4,12H2,1-2H3
InChIKeyAXONZXVPBHKHGL-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.17
Rot. Bonds7

About N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline

N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline (PubChem CID 112798558) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
PubChem CID112798558
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H20N2O3/c1-3-4-13-5-7-15(8-6-13)18-12-14-11-16(19(20)21)9-10-17(14)22-2/h5-11,18H,3-4,12H2,1-2H3
InChIKeyAXONZXVPBHKHGL-UHFFFAOYSA-N
XLogP4.17
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-methoxyphenyl)methyl]-4-propylaniline
CID 29045646
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline (CID 112798558) is N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline is CCCc1ccc(NCc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline?
The InChIKey is AXONZXVPBHKHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-4-13-5-7-15(8-6-13)18-12-14-11-16(19(20)21)9-10-17(14)22-2/h5-11,18H,3-4,12H2,1-2H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline?
N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline has a molecular weight of 300.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline is sourced from PubChem (CID 112798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).