2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile

C15H21ClN2O — CID 112610459

IUPAC2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(Cl)cccc1CNC(C)(C)C
InChIInChI=1S/C15H21ClN2O/c1-5-12(9-17)19-14-11(7-6-8-13(14)16)10-18-15(2,3)4/h6-8,12,18H,5,10H2,1-4H3
InChIKeyOTHMETWEHHPLPO-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.91
Rot. Bonds5

About 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile

2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile (PubChem CID 112610459) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile
PubChem CID112610459
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(Cl)cccc1CNC(C)(C)C
InChIInChI=1S/C15H21ClN2O/c1-5-12(9-17)19-14-11(7-6-8-13(14)16)10-18-15(2,3)4/h6-8,12,18H,5,10H2,1-4H3
InChIKeyOTHMETWEHHPLPO-UHFFFAOYSA-N
XLogP3.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610454
1-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]propan-2-ol
CID 112610429
2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112608340
N-[(2-butan-2-yloxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 112610168
N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 104647181
N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805501
3-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]-N-methylpropanamide
CID 115954742
N-[(2,3-dichlorophenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17293607
N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 115954718
2-[(tert-butylamino)methyl]-6-chloro-N-methyl-N-propan-2-ylaniline
CID 114068118
5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
CID 115954209
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile (CID 112610459) is 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile is CCC(C#N)Oc1c(Cl)cccc1CNC(C)(C)C.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile?
The InChIKey is OTHMETWEHHPLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-5-12(9-17)19-14-11(7-6-8-13(14)16)10-18-15(2,3)4/h6-8,12,18H,5,10H2,1-4H3.
What are the key properties of 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile?
2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile has a molecular weight of 280.80 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile is sourced from PubChem (CID 112610459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).