5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile

C15H21N3O3 — CID 62116058

IUPAC5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OCCCCC#N)c1
InChIInChI=1S/C15H21N3O3/c1-12(2)17-11-13-6-7-14(18(19)20)15(10-13)21-9-5-3-4-8-16/h6-7,10,12,17H,3-5,9,11H2,1-2H3
InChIKeyZMPWRAKXMBBZRA-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.17
Rot. Bonds9

About 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile

5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile (PubChem CID 62116058) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
PubChem CID62116058
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OCCCCC#N)c1
InChIInChI=1S/C15H21N3O3/c1-12(2)17-11-13-6-7-14(18(19)20)15(10-13)21-9-5-3-4-8-16/h6-7,10,12,17H,3-5,9,11H2,1-2H3
InChIKeyZMPWRAKXMBBZRA-UHFFFAOYSA-N
XLogP3.17
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile 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

N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 79353177
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 62116059
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126

Frequently Asked Questions

What is the IUPAC name of 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile (CID 62116058) is 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile is CC(C)NCc1ccc([N+](=O)[O-])c(OCCCCC#N)c1.
What is the InChIKey of 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is ZMPWRAKXMBBZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(2)17-11-13-6-7-14(18(19)20)15(10-13)21-9-5-3-4-8-16/h6-7,10,12,17H,3-5,9,11H2,1-2H3.
What are the key properties of 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 291.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 62116058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).