3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol

C14H23ClN2O3 — CID 83176914

IUPAC3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1ccc(C(CN)NC(C)CCO)c(Cl)c1OC
InChIInChI=1S/C14H23ClN2O3/c1-9(6-7-18)17-11(8-16)10-4-5-12(19-2)14(20-3)13(10)15/h4-5,9,11,17-18H,6-8,16H2,1-3H3
InChIKeyHHKCADZEXZFAGL-UHFFFAOYSA-N
MW302.80 g/mol
LogP1.72
Rot. Bonds8

About 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol

3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol (PubChem CID 83176914) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
PubChem CID83176914
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Name3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1ccc(C(CN)NC(C)CCO)c(Cl)c1OC
InChIInChI=1S/C14H23ClN2O3/c1-9(6-7-18)17-11(8-16)10-4-5-12(19-2)14(20-3)13(10)15/h4-5,9,11,17-18H,6-8,16H2,1-3H3
InChIKeyHHKCADZEXZFAGL-UHFFFAOYSA-N
XLogP1.72
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol with MolForge

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Related Compounds

3-[[2-amino-1-(2,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
CID 83176320
1-(2-chloro-3,4-dimethoxyphenyl)-N-(2-methoxypropyl)ethane-1,2-diamine
CID 102697240
3-[[2-amino-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 83177620
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)butanoate
CID 66098501
3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol
CID 114077715
2-(butan-2-ylamino)-2-(2-chloro-3,4-dimethoxyphenyl)acetamide
CID 63632739
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377157
2-amino-1-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 63630961
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propan-1-ol
CID 116937817
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol (CID 83176914) is 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol is COc1ccc(C(CN)NC(C)CCO)c(Cl)c1OC.
What is the InChIKey of 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol?
The InChIKey is HHKCADZEXZFAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3/c1-9(6-7-18)17-11(8-16)10-4-5-12(19-2)14(20-3)13(10)15/h4-5,9,11,17-18H,6-8,16H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol?
3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol has a molecular weight of 302.80 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 83176914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).