1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine

C12H18ClNO3 — CID 117403670

IUPAC1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine
SMILESCOc1cc(Cl)c(OC)c(CC(C)N)c1OC
InChIInChI=1S/C12H18ClNO3/c1-7(14)5-8-11(16-3)9(13)6-10(15-2)12(8)17-4/h6-7H,5,14H2,1-4H3
InChIKeyMKWXNZRLZSYYCB-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine

1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine (PubChem CID 117403670) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine
PubChem CID117403670
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine
SMILESCOc1cc(Cl)c(OC)c(CC(C)N)c1OC
InChIInChI=1S/C12H18ClNO3/c1-7(14)5-8-11(16-3)9(13)6-10(15-2)12(8)17-4/h6-7H,5,14H2,1-4H3
InChIKeyMKWXNZRLZSYYCB-UHFFFAOYSA-N
XLogP2.26
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)propan-2-amine
CID 117372461
1-(5-chloro-2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83896789
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
1-(2,3-dimethoxynaphthalen-1-yl)propan-2-amine
CID 170891238
O-[(3-chloro-2,5,6-trimethoxyphenyl)methyl]hydroxylamine
CID 117372417
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83887889
1-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-2-amine
CID 117432311
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
1-(3-chloro-4,5-dimethoxy-2-propan-2-ylphenyl)propan-2-amine
CID 117432479
6-(2-aminopropyl)-2-chloro-3,4-dimethoxyphenol
CID 117366752
1-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)propan-2-ol
CID 117400677

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine (CID 117403670) is 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine is COc1cc(Cl)c(OC)c(CC(C)N)c1OC.
What is the InChIKey of 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine?
The InChIKey is MKWXNZRLZSYYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-7(14)5-8-11(16-3)9(13)6-10(15-2)12(8)17-4/h6-7H,5,14H2,1-4H3.
What are the key properties of 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine?
1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine has a molecular weight of 259.73 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 117403670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).