N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline

C14H20N2O3 — CID 103720881

IUPACN-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCCCOCC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-11-3-6-13(14(9-11)16(17)18)15-7-2-8-19-10-12-4-5-12/h3,6,9,12,15H,2,4-5,7-8,10H2,1H3
InChIKeyOWIMDQMJWANHIN-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.13
Rot. Bonds8

About N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline

N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline (PubChem CID 103720881) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
PubChem CID103720881
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCCCOCC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-11-3-6-13(14(9-11)16(17)18)15-7-2-8-19-10-12-4-5-12/h3,6,9,12,15H,2,4-5,7-8,10H2,1H3
InChIKeyOWIMDQMJWANHIN-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline 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-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-3-nitropyridin-2-amine
CID 103779538
4-(cyclopropylmethoxymethyl)-2-nitro-N-propylaniline
CID 55044979
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline (CID 103720881) is N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline is Cc1ccc(NCCCOCC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline?
The InChIKey is OWIMDQMJWANHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11-3-6-13(14(9-11)16(17)18)15-7-2-8-19-10-12-4-5-12/h3,6,9,12,15H,2,4-5,7-8,10H2,1H3.
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline?
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 103720881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).