4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile

C14H17N3O3 — CID 103746183

IUPAC4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
SMILESN#Cc1ccc(NCCCOCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-9-12-4-5-13(8-14(12)17(18)19)16-6-1-7-20-10-11-2-3-11/h4-5,8,11,16H,1-3,6-7,10H2
InChIKeyWOMPSXOLLSYVFS-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.70
Rot. Bonds8

About 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile

4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile (PubChem CID 103746183) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
PubChem CID103746183
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
SMILESN#Cc1ccc(NCCCOCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-9-12-4-5-13(8-14(12)17(18)19)16-6-1-7-20-10-11-2-3-11/h4-5,8,11,16H,1-3,6-7,10H2
InChIKeyWOMPSXOLLSYVFS-UHFFFAOYSA-N
XLogP2.70
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.70
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'}

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Related Compounds

N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
CID 115308161
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-3-nitropyridin-2-amine
CID 103779538
4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
CID 114157445
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile?
The IUPAC name of 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile (CID 103746183) is 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile is N#Cc1ccc(NCCCOCC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile?
The InChIKey is WOMPSXOLLSYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-9-12-4-5-13(8-14(12)17(18)19)16-6-1-7-20-10-11-2-3-11/h4-5,8,11,16H,1-3,6-7,10H2.
What are the key properties of 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile?
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 103746183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).