1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine

C15H18ClN3O2 — CID 79109478

IUPAC1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(Cc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18ClN3O2/c1-3-14(17-2)11-7-8-18(9-11)10-12-13(16)5-4-6-15(12)19(20)21/h4-9,14,17H,3,10H2,1-2H3
InChIKeyQCJMAQLEIKQXHZ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.77
Rot. Bonds6

About 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine

1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine (PubChem CID 79109478) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
PubChem CID79109478
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(Cc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18ClN3O2/c1-3-14(17-2)11-7-8-18(9-11)10-12-13(16)5-4-6-15(12)19(20)21/h4-9,14,17H,3,10H2,1-2H3
InChIKeyQCJMAQLEIKQXHZ-UHFFFAOYSA-N
XLogP3.77
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.77
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-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104965
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
N-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109371
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194525

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine (CID 79109478) is 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine is CCC(NC)c1ccn(Cc2c(Cl)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The InChIKey is QCJMAQLEIKQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-14(17-2)11-7-8-18(9-11)10-12-13(16)5-4-6-15(12)19(20)21/h4-9,14,17H,3,10H2,1-2H3.
What are the key properties of 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine has a molecular weight of 307.78 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 79109478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).