2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine

C16H21N3O2 — CID 79107733

IUPAC2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
SMILESCCCC(Nn1c(C)ccc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O2/c1-4-6-16(17-18-12(2)9-10-13(18)3)14-7-5-8-15(11-14)19(20)21/h5,7-11,16-17H,4,6H2,1-3H3
InChIKeyOMOHQJVBKTVQQR-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.10
Rot. Bonds6

About 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine

2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine (PubChem CID 79107733) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
PubChem CID79107733
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
SMILESCCCC(Nn1c(C)ccc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O2/c1-4-6-16(17-18-12(2)9-10-13(18)3)14-7-5-8-15(11-14)19(20)21/h5,7-11,16-17H,4,6H2,1-3H3
InChIKeyOMOHQJVBKTVQQR-UHFFFAOYSA-N
XLogP4.10
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.10
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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Related Compounds

N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040
1-(3-nitrophenyl)butan-1-amine
CID 43200371
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
1-methyl-N-[1-(3-nitrophenyl)butyl]piperidin-3-amine
CID 61212967
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
N-[1-(3-nitrophenyl)butyl]oxolan-3-amine
CID 80717270

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine?
The IUPAC name of 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine (CID 79107733) is 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine.
What is the SMILES notation for 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine?
The canonical SMILES for 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine is CCCC(Nn1c(C)ccc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine?
The InChIKey is OMOHQJVBKTVQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-6-16(17-18-12(2)9-10-13(18)3)14-7-5-8-15(11-14)19(20)21/h5,7-11,16-17H,4,6H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine?
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine has a molecular weight of 287.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine is sourced from PubChem (CID 79107733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).