N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine

C18H21N3 — CID 66404327

IUPACN-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C18H21N3/c1-2-10-19-12-15-9-11-21(13-15)14-17-8-7-16-5-3-4-6-18(16)20-17/h3-9,11,13,19H,2,10,12,14H2,1H3
InChIKeyBEWVYSKMJBCSRR-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.58
Rot. Bonds6

About N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine

N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66404327) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66404327
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC NameN-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C18H21N3/c1-2-10-19-12-15-9-11-21(13-15)14-17-8-7-16-5-3-4-6-18(16)20-17/h3-9,11,13,19H,2,10,12,14H2,1H3
InChIKeyBEWVYSKMJBCSRR-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(quinolin-2-ylmethyl)imidazol-2-yl]methyl]propan-1-amine
CID 62222860
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404727
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
1-[1-(quinolin-2-ylmethyl)pyrrol-3-yl]ethanamine
CID 79102695
N-[[1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405542
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406340
N-(quinolin-2-ylmethyl)hexan-1-amine
CID 60672947
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405543
N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404925

Frequently Asked Questions

What is the IUPAC name of N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine (CID 66404327) is N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2ccc3ccccc3n2)c1.
What is the InChIKey of N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is BEWVYSKMJBCSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-10-19-12-15-9-11-21(13-15)14-17-8-7-16-5-3-4-6-18(16)20-17/h3-9,11,13,19H,2,10,12,14H2,1H3.
What are the key properties of N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 279.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(quinolin-2-ylmethyl)pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66404327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).