N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline

C15H23N3O3 — CID 80744581

IUPACN-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NC2(CN)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-11(2)21-14-8-12(7-13(9-14)18(19)20)17-15(10-16)5-3-4-6-15/h7-9,11,17H,3-6,10,16H2,1-2H3
InChIKeyQMUQVVUKDHRKBX-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.07
Rot. Bonds6

About N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline

N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80744581) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
PubChem CID80744581
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NC2(CN)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-11(2)21-14-8-12(7-13(9-14)18(19)20)17-15(10-16)5-3-4-6-15/h7-9,11,17H,3-6,10,16H2,1-2H3
InChIKeyQMUQVVUKDHRKBX-UHFFFAOYSA-N
XLogP3.07
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline
CID 63888625
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-(2,2-dimethylcyclopentyl)-3-nitro-5-propan-2-yloxyaniline
CID 80732172
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline (CID 80744581) is N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline is CC(C)Oc1cc(NC2(CN)CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is QMUQVVUKDHRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)21-14-8-12(7-13(9-14)18(19)20)17-15(10-16)5-3-4-6-15/h7-9,11,17H,3-6,10,16H2,1-2H3.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline?
N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 293.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80744581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).