N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine

C13H20ClNO2 — CID 54855338

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-5-9(2)15-8-10-6-12(16-3)13(17-4)7-11(10)14/h6-7,9,15H,5,8H2,1-4H3
InChIKeyICFGHPYKOIGLLF-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.25
Rot. Bonds6

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine (PubChem CID 54855338) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine
PubChem CID54855338
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-5-9(2)15-8-10-6-12(16-3)13(17-4)7-11(10)14/h6-7,9,15H,5,8H2,1-4H3
InChIKeyICFGHPYKOIGLLF-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]butan-2-amine
CID 66530974
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66531772
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
2-[5-chloro-2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 19615588
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine (CID 54855338) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine is CCC(C)NCc1cc(OC)c(OC)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine?
The InChIKey is ICFGHPYKOIGLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-5-9(2)15-8-10-6-12(16-3)13(17-4)7-11(10)14/h6-7,9,15H,5,8H2,1-4H3.
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine?
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine has a molecular weight of 257.76 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 54855338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).