4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile

C15H21ClN2O — CID 114319867

IUPAC4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
SMILESCC(C)(C)NCc1c(Cl)cccc1OCCCC#N
InChIInChI=1S/C15H21ClN2O/c1-15(2,3)18-11-12-13(16)7-6-8-14(12)19-10-5-4-9-17/h6-8,18H,4-5,10-11H2,1-3H3
InChIKeyFFJOWVHZVLHDRB-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.91
Rot. Bonds6

About 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile

4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile (PubChem CID 114319867) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
PubChem CID114319867
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
SMILESCC(C)(C)NCc1c(Cl)cccc1OCCCC#N
InChIInChI=1S/C15H21ClN2O/c1-15(2,3)18-11-12-13(16)7-6-8-14(12)19-10-5-4-9-17/h6-8,18H,4-5,10-11H2,1-3H3
InChIKeyFFJOWVHZVLHDRB-UHFFFAOYSA-N
XLogP3.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-butoxy-6-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 113276749
5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 114320034
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785
5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
CID 114318568
3-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanamide
CID 114319843
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63553109
N-[[2-chloro-6-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319805
N-[[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114319778
N-[[2-chloro-6-(3-chlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63552561
1-(2-chloro-6-nonoxyphenyl)-N-methylmethanamine
CID 114318647
methyl 2-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanoate
CID 114319806
1-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]-3-ethoxypropan-2-ol
CID 114319870

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile?
The IUPAC name of 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile (CID 114319867) is 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile.
What is the SMILES notation for 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile?
The canonical SMILES for 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile is CC(C)(C)NCc1c(Cl)cccc1OCCCC#N.
What is the InChIKey of 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile?
The InChIKey is FFJOWVHZVLHDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-15(2,3)18-11-12-13(16)7-6-8-14(12)19-10-5-4-9-17/h6-8,18H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile?
4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile has a molecular weight of 280.80 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile is sourced from PubChem (CID 114319867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).