1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine

C14H16Cl2N2 — CID 170888658

IUPAC1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2/c1-2-12(17)9-13-4-3-5-18(13)14-7-10(15)6-11(16)8-14/h3-8,12H,2,9,17H2,1H3
InChIKeyDOUHTZXHYZLMFE-UHFFFAOYSA-N
MW283.20 g/mol
LogP4.06
Rot. Bonds4

About 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine

1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine (PubChem CID 170888658) has the molecular formula C14H16Cl2N2 and a molecular weight of 283.20 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine
PubChem CID170888658
Molecular FormulaC14H16Cl2N2
Molecular Weight283.20 g/mol
Exact Mass282.07
IUPAC Name1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2/c1-2-12(17)9-13-4-3-5-18(13)14-7-10(15)6-11(16)8-14/h3-8,12H,2,9,17H2,1H3
InChIKeyDOUHTZXHYZLMFE-UHFFFAOYSA-N
XLogP4.06
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine (CID 170888658) is 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine is CCC(N)Cc1cccn1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine?
The InChIKey is DOUHTZXHYZLMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2/c1-2-12(17)9-13-4-3-5-18(13)14-7-10(15)6-11(16)8-14/h3-8,12H,2,9,17H2,1H3.
What are the key properties of 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine?
1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine has a molecular weight of 283.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine is sourced from PubChem (CID 170888658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).