5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile

C16H27N3 — CID 66403383

IUPAC5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cccc1CNC(C)(C)C
InChIInChI=1S/C16H27N3/c1-15(2,3)18-12-14-8-6-10-19(14)11-7-9-16(4,5)13-17/h6,8,10,18H,7,9,11-12H2,1-5H3
InChIKeyCEMTYTQIOMFAEI-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.71
Rot. Bonds6

About 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile

5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile (PubChem CID 66403383) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
PubChem CID66403383
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cccc1CNC(C)(C)C
InChIInChI=1S/C16H27N3/c1-15(2,3)18-12-14-8-6-10-19(14)11-7-9-16(4,5)13-17/h6,8,10,18H,7,9,11-12H2,1-5H3
InChIKeyCEMTYTQIOMFAEI-UHFFFAOYSA-N
XLogP3.71
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
CID 2222065
dimethyl[(1H-pyrrol-2-yl)methyl]amine
CID 260796
1-Methylpyrrole-2-carbonitrile
CID 2064111
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
(1-methyl-1H-pyrrol-2-yl)methanamine
CID 2776207
2-tert-butyl-1H-pyrrole
CID 220945
1H-Pyrrole-2-acetonitrile, 1-methyl-
CID 90501
N-methyl,N-(propargyl),N-(pyrrol-2-ylmethyl)amine
CID 10464479
2-(1H-pyrrol-2-ylmethylene)malononitrile
CID 2795373
Malononitrile, (1-methylpyrrol-2-ylmethylene)-
CID 54422
1-methyl-1H-pyrrole-2-ethylamine
CID 565058
Methyl-prop-2-ynyl-[1-(1H-pyrrol-2-yl)-vinyl]-amine
CID 44382972

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile (CID 66403383) is 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1cccc1CNC(C)(C)C.
What is the InChIKey of 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
The InChIKey is CEMTYTQIOMFAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-15(2,3)18-12-14-8-6-10-19(14)11-7-9-16(4,5)13-17/h6,8,10,18H,7,9,11-12H2,1-5H3.
What are the key properties of 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile?
5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile has a molecular weight of 261.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66403383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).