2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol

C16H27ClN2O2 — CID 83938839

IUPAC2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(O)C(N)CCNC
InChIInChI=1S/C16H27ClN2O2/c1-5-21-16-12(10(2)3)8-11(17)9-13(16)15(20)14(18)6-7-19-4/h8-10,14-15,19-20H,5-7,18H2,1-4H3
InChIKeyAPSJIEQWZHOXFZ-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.83
Rot. Bonds8

About 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol

2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol (PubChem CID 83938839) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol.

Molecular Properties

Compound Name2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol
PubChem CID83938839
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(O)C(N)CCNC
InChIInChI=1S/C16H27ClN2O2/c1-5-21-16-12(10(2)3)8-11(17)9-13(16)15(20)14(18)6-7-19-4/h8-10,14-15,19-20H,5-7,18H2,1-4H3
InChIKeyAPSJIEQWZHOXFZ-UHFFFAOYSA-N
XLogP2.83
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2-ethoxy-3,5-dimethylphenyl)-4-(methylamino)butan-1-ol
CID 83942048
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
2-amino-1-(5-chloro-2-propoxyphenyl)-4-(methylamino)butan-1-ol
CID 83933377
2-amino-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921180
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentan-1-amine
CID 83938867
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
CID 83938868
2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
CID 83938859
2-amino-1-(3,5-dichloro-2-methoxyphenyl)butane-1,4-diol
CID 83941077
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol?
The IUPAC name of 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol (CID 83938839) is 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol.
What is the SMILES notation for 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol?
The canonical SMILES for 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol is CCOc1c(C(C)C)cc(Cl)cc1C(O)C(N)CCNC.
What is the InChIKey of 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol?
The InChIKey is APSJIEQWZHOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-5-21-16-12(10(2)3)8-11(17)9-13(16)15(20)14(18)6-7-19-4/h8-10,14-15,19-20H,5-7,18H2,1-4H3.
What are the key properties of 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol?
2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol has a molecular weight of 314.86 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol is sourced from PubChem (CID 83938839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).