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

C16H20Cl2N2 — CID 66401437

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2/c1-16(2,3)19-10-13-5-4-8-20(13)11-12-6-7-14(17)15(18)9-12/h4-9,19H,10-11H2,1-3H3
InChIKeyXMGKOCHIQFVXSQ-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.73
Rot. Bonds4

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

N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66401437) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID66401437
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2/c1-16(2,3)19-10-13-5-4-8-20(13)11-12-6-7-14(17)15(18)9-12/h4-9,19H,10-11H2,1-3H3
InChIKeyXMGKOCHIQFVXSQ-UHFFFAOYSA-N
XLogP4.73
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine (CID 66401437) is N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is XMGKOCHIQFVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-16(2,3)19-10-13-5-4-8-20(13)11-12-6-7-14(17)15(18)9-12/h4-9,19H,10-11H2,1-3H3.
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.26 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).