N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline

C15H23N3O2 — CID 115981523

IUPACN-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
SMILESCCN(c1cc(C)cc([N+](=O)[O-])c1)C1CCCC1CN
InChIInChI=1S/C15H23N3O2/c1-3-17(15-6-4-5-12(15)10-16)13-7-11(2)8-14(9-13)18(19)20/h7-9,12,15H,3-6,10,16H2,1-2H3
InChIKeyUKFCYWFKEDHHAH-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.86
Rot. Bonds5

About N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline

N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline (PubChem CID 115981523) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
PubChem CID115981523
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
SMILESCCN(c1cc(C)cc([N+](=O)[O-])c1)C1CCCC1CN
InChIInChI=1S/C15H23N3O2/c1-3-17(15-6-4-5-12(15)10-16)13-7-11(2)8-14(9-13)18(19)20/h7-9,12,15H,3-6,10,16H2,1-2H3
InChIKeyUKFCYWFKEDHHAH-UHFFFAOYSA-N
XLogP2.86
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline (CID 115981523) is N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline is CCN(c1cc(C)cc([N+](=O)[O-])c1)C1CCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline?
The InChIKey is UKFCYWFKEDHHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-17(15-6-4-5-12(15)10-16)13-7-11(2)8-14(9-13)18(19)20/h7-9,12,15H,3-6,10,16H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline?
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline is sourced from PubChem (CID 115981523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).