N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine

C18H27N3 — CID 62636061

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H27N3/c1-5-20(4)12-11-19-14-17-13-15(2)21(16(17)3)18-9-7-6-8-10-18/h6-10,13,19H,5,11-12,14H2,1-4H3
InChIKeyBTQBIMCTAADQRK-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.14
Rot. Bonds7

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 62636061) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID62636061
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H27N3/c1-5-20(4)12-11-19-14-17-13-15(2)21(16(17)3)18-9-7-6-8-10-18/h6-10,13,19H,5,11-12,14H2,1-4H3
InChIKeyBTQBIMCTAADQRK-UHFFFAOYSA-N
XLogP3.14
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43235432
1-[4-[(dimethylamino)methyl]phenyl]-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]methanamine
CID 46946071
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-methoxypropan-1-amine
CID 43090159
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-N,N-dimethylacetamide
CID 43214585
3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
CID 43553150
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylmethanamine
CID 43090175
4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide
CID 60865560
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426179
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 61284885
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-methylpropan-2-amine
CID 43154800
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
CID 50850582
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methylpentan-2-amine
CID 43371760

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 62636061) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNCc1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is BTQBIMCTAADQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-5-20(4)12-11-19-14-17-13-15(2)21(16(17)3)18-9-7-6-8-10-18/h6-10,13,19H,5,11-12,14H2,1-4H3.
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 285.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62636061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).