2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol

C16H26ClNO3 — CID 2959836

IUPAC2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)c(Cl)cc1OC(C)C
InChIInChI=1S/C16H26ClNO3/c1-5-13(10-19)18-9-12-7-15(20-6-2)16(8-14(12)17)21-11(3)4/h7-8,11,13,18-19H,5-6,9-10H2,1-4H3
InChIKeyQXWYBPQLLVWQGI-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.39
Rot. Bonds9

About 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol

2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol (PubChem CID 2959836) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
PubChem CID2959836
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)c(Cl)cc1OC(C)C
InChIInChI=1S/C16H26ClNO3/c1-5-13(10-19)18-9-12-7-15(20-6-2)16(8-14(12)17)21-11(3)4/h7-8,11,13,18-19H,5-6,9-10H2,1-4H3
InChIKeyQXWYBPQLLVWQGI-UHFFFAOYSA-N
XLogP3.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 66532485
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 66532313
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66530649
2-[3-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66537972
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 66538110
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66542157
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 50973420
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]butan-1-ol
CID 4717389
2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol chloride
CID 53351262

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol (CID 2959836) is 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol is CCOc1cc(CNC(CC)CO)c(Cl)cc1OC(C)C.
What is the InChIKey of 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol?
The InChIKey is QXWYBPQLLVWQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-5-13(10-19)18-9-12-7-15(20-6-2)16(8-14(12)17)21-11(3)4/h7-8,11,13,18-19H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol?
2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol has a molecular weight of 315.84 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 2959836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).