2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol

C16H27ClN2O2 — CID 83937865

IUPAC2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol
SMILESCCOc1cc(C)c(Cl)c(C)c1C(O)C(N)CCN(C)C
InChIInChI=1S/C16H27ClN2O2/c1-6-21-13-9-10(2)15(17)11(3)14(13)16(20)12(18)7-8-19(4)5/h9,12,16,20H,6-8,18H2,1-5H3
InChIKeyXHBVBTLWFOSWCB-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.67
Rot. Bonds7

About 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol

2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol (PubChem CID 83937865) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol.

Molecular Properties

Compound Name2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol
PubChem CID83937865
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol
SMILESCCOc1cc(C)c(Cl)c(C)c1C(O)C(N)CCN(C)C
InChIInChI=1S/C16H27ClN2O2/c1-6-21-13-9-10(2)15(17)11(3)14(13)16(20)12(18)7-8-19(4)5/h9,12,16,20H,6-8,18H2,1-5H3
InChIKeyXHBVBTLWFOSWCB-UHFFFAOYSA-N
XLogP2.67
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(5-chloro-2-ethoxy-4-methylphenyl)-4-(dimethylamino)butan-1-ol
CID 83937610
2-amino-4-(dimethylamino)-1-(2-ethoxy-5-fluorophenyl)butan-1-ol
CID 83944016
2-amino-4-(dimethylamino)-1-(2,3-dimethyl-4-propoxyphenyl)butan-1-ol
CID 83939948
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentan-2-amine
CID 83937893
3-chloro-6-ethoxy-2,4-dimethylaniline
CID 82053344
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentane-2,3-diol
CID 83937949
4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
CID 83937909
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
2-amino-4-(dimethylamino)-1-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butan-1-ol
CID 83942311
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-1-amine
CID 82265297
1-[3-chloro-6-(cyclopropylmethoxy)-2,4-dimethylphenyl]ethane-1,2-diamine
CID 170894962
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethanamine
CID 116937561

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol?
The IUPAC name of 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol (CID 83937865) is 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol.
What is the SMILES notation for 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol?
The canonical SMILES for 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol is CCOc1cc(C)c(Cl)c(C)c1C(O)C(N)CCN(C)C.
What is the InChIKey of 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol?
The InChIKey is XHBVBTLWFOSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-6-21-13-9-10(2)15(17)11(3)14(13)16(20)12(18)7-8-19(4)5/h9,12,16,20H,6-8,18H2,1-5H3.
What are the key properties of 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol?
2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol has a molecular weight of 314.86 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-4-(dimethylamino)butan-1-ol is sourced from PubChem (CID 83937865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).