N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine

C15H19ClN2 — CID 66406340

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C15H19ClN2/c1-2-7-17-10-14-6-8-18(12-14)11-13-4-3-5-15(16)9-13/h3-6,8-9,12,17H,2,7,10-11H2,1H3
InChIKeyVWBSATVIPJOKQC-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.69
Rot. Bonds6

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66406340) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66406340
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C15H19ClN2/c1-2-7-17-10-14-6-8-18(12-14)11-13-4-3-5-15(16)9-13/h3-6,8-9,12,17H,2,7,10-11H2,1H3
InChIKeyVWBSATVIPJOKQC-UHFFFAOYSA-N
XLogP3.69
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42761700
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 65125794
N-[[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404940
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405543
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
N-[[1-(phenylmethoxymethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 102940118
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 107883316

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66406340) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is VWBSATVIPJOKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-2-7-17-10-14-6-8-18(12-14)11-13-4-3-5-15(16)9-13/h3-6,8-9,12,17H,2,7,10-11H2,1H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 262.78 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66406340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).