2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile

C14H19ClN2O — CID 115254453

IUPAC2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(Cl)cc1CNCC(C#N)C(C)C
InChIInChI=1S/C14H19ClN2O/c1-10(2)12(7-16)9-17-8-11-6-13(15)4-5-14(11)18-3/h4-6,10,12,17H,8-9H2,1-3H3
InChIKeyXINJETQZJYUNIE-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.23
Rot. Bonds6

About 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile

2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254453) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254453
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(Cl)cc1CNCC(C#N)C(C)C
InChIInChI=1S/C14H19ClN2O/c1-10(2)12(7-16)9-17-8-11-6-13(15)4-5-14(11)18-3/h4-6,10,12,17H,8-9H2,1-3H3
InChIKeyXINJETQZJYUNIE-UHFFFAOYSA-N
XLogP3.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
N-[(5-chloro-2-methoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 60695260
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 60958068
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242214
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 79245397
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 54955057

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile (CID 115254453) is 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile is COc1ccc(Cl)cc1CNCC(C#N)C(C)C.
What is the InChIKey of 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is XINJETQZJYUNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10(2)12(7-16)9-17-8-11-6-13(15)4-5-14(11)18-3/h4-6,10,12,17H,8-9H2,1-3H3.
What are the key properties of 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).