2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol

C15H24ClNO3 — CID 4717396

IUPAC2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(Cl)c1OCC
InChIInChI=1S/C15H24ClNO3/c1-4-12(10-18)17-9-11-7-13(16)15(20-6-3)14(8-11)19-5-2/h7-8,12,17-18H,4-6,9-10H2,1-3H3
InChIKeyVPDCYZVBLKGEGF-UHFFFAOYSA-N
MW301.81 g/mol
LogP3.00
Rot. Bonds9

About 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol

2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol (PubChem CID 4717396) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
PubChem CID4717396
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(Cl)c1OCC
InChIInChI=1S/C15H24ClNO3/c1-4-12(10-18)17-9-11-7-13(16)15(20-6-3)14(8-11)19-5-2/h7-8,12,17-18H,4-6,9-10H2,1-3H3
InChIKeyVPDCYZVBLKGEGF-UHFFFAOYSA-N
XLogP3.00
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol with MolForge

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Related Compounds

(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51995108
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
(2R)-2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726832
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
CID 11841955
(2R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29057590
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]butan-1-ol
CID 4717389
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol (CID 4717396) is 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol is CCOc1cc(CNC(CC)CO)cc(Cl)c1OCC.
What is the InChIKey of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol?
The InChIKey is VPDCYZVBLKGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3/c1-4-12(10-18)17-9-11-7-13(16)15(20-6-3)14(8-11)19-5-2/h7-8,12,17-18H,4-6,9-10H2,1-3H3.
What are the key properties of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol?
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol has a molecular weight of 301.81 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 4717396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).