1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine

C17H22Cl2N2 — CID 79108960

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
SMILESCCNC(c1ccn(Cc2ccc(Cl)c(Cl)c2)c1)C(C)C
InChIInChI=1S/C17H22Cl2N2/c1-4-20-17(12(2)3)14-7-8-21(11-14)10-13-5-6-15(18)16(19)9-13/h5-9,11-12,17,20H,4,10H2,1-3H3
InChIKeyNDVFTSXXWHTBID-UHFFFAOYSA-N
MW325.28 g/mol
LogP5.15
Rot. Bonds6

About 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine

1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine (PubChem CID 79108960) has the molecular formula C17H22Cl2N2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
PubChem CID79108960
Molecular FormulaC17H22Cl2N2
Molecular Weight325.28 g/mol
Exact Mass324.12
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
SMILESCCNC(c1ccn(Cc2ccc(Cl)c(Cl)c2)c1)C(C)C
InChIInChI=1S/C17H22Cl2N2/c1-4-20-17(12(2)3)14-7-8-21(11-14)10-13-5-6-15(18)16(19)9-13/h5-9,11-12,17,20H,4,10H2,1-3H3
InChIKeyNDVFTSXXWHTBID-UHFFFAOYSA-N
XLogP5.15
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclopropyl-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 79098339
N-ethyl-1-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097640
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
CID 79108322
1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105638
N-ethyl-2-methyl-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79108130
N-ethyl-2-methyl-1-[1-(pyridin-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79097553
N-ethyl-2-methyl-1-[1-(1,3-thiazol-5-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 112641722
N-[1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79099452
N-ethyl-1-[1-(2-methoxyethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79098074
N-ethyl-1-[1-(2-imidazol-1-ylethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097991
N-ethyl-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrrol-3-yl]propan-1-amine
CID 79097392
1-[1-(cyclopentylmethyl)pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
CID 79097227

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine (CID 79108960) is 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine is CCNC(c1ccn(Cc2ccc(Cl)c(Cl)c2)c1)C(C)C.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
The InChIKey is NDVFTSXXWHTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2/c1-4-20-17(12(2)3)14-7-8-21(11-14)10-13-5-6-15(18)16(19)9-13/h5-9,11-12,17,20H,4,10H2,1-3H3.
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine has a molecular weight of 325.28 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine is sourced from PubChem (CID 79108960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).