N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine

C17H24N2 — CID 66405935

IUPACN-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H24N2/c1-4-6-18-11-16-5-7-19(12-16)13-17-9-14(2)8-15(3)10-17/h5,7-10,12,18H,4,6,11,13H2,1-3H3
InChIKeyBSXPQXMFFAQLLG-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.65
Rot. Bonds6

About N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66405935) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66405935
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC NameN-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H24N2/c1-4-6-18-11-16-5-7-19(12-16)13-17-9-14(2)8-15(3)10-17/h5,7-10,12,18H,4,6,11,13H2,1-3H3
InChIKeyBSXPQXMFFAQLLG-UHFFFAOYSA-N
XLogP3.65
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.65
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-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909
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-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405125
[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methanamine
CID 66409497
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404940
N-[[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 55111012
2-methoxy-N-[[1-[(5-methyl-3-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 102878015
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405543

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66405935) is N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is BSXPQXMFFAQLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-4-6-18-11-16-5-7-19(12-16)13-17-9-14(2)8-15(3)10-17/h5,7-10,12,18H,4,6,11,13H2,1-3H3.
What are the key properties of N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 256.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66405935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).