N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate

C16H25N2O4- — CID 57346235

IUPACN-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate
SMILESCCCN(C(=O)[O-])c1cccc(OCC(O)CNC(C)C)c1
InChIInChI=1S/C16H26N2O4/c1-4-8-18(16(20)21)13-6-5-7-15(9-13)22-11-14(19)10-17-12(2)3/h5-7,9,12,14,17,19H,4,8,10-11H2,1-3H3,(H,20,21)/p-1
InChIKeyBSDWYTRNKOCIPV-UHFFFAOYSA-M
MW309.39 g/mol
LogP0.98
Rot. Bonds9

About N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate

N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate (PubChem CID 57346235) has the molecular formula C16H25N2O4- and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate.

Molecular Properties

Compound NameN-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate
PubChem CID57346235
Molecular FormulaC16H25N2O4-
Molecular Weight309.39 g/mol
Exact Mass309.18
IUPAC NameN-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate
SMILESCCCN(C(=O)[O-])c1cccc(OCC(O)CNC(C)C)c1
InChIInChI=1S/C16H26N2O4/c1-4-8-18(16(20)21)13-6-5-7-15(9-13)22-11-14(19)10-17-12(2)3/h5-7,9,12,14,17,19H,4,8,10-11H2,1-3H3,(H,20,21)/p-1
InChIKeyBSDWYTRNKOCIPV-UHFFFAOYSA-M
XLogP0.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-iodophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14099143
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
CID 13376602
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
1-(3-ethoxyphenyl)-1-propylurea
CID 3032093
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-ethyl-N-methylpropanamide
CID 103108426
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate?
The IUPAC name of N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate (CID 57346235) is N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate.
What is the SMILES notation for N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate?
The canonical SMILES for N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate is CCCN(C(=O)[O-])c1cccc(OCC(O)CNC(C)C)c1.
What is the InChIKey of N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate?
The InChIKey is BSDWYTRNKOCIPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26N2O4/c1-4-8-18(16(20)21)13-6-5-7-15(9-13)22-11-14(19)10-17-12(2)3/h5-7,9,12,14,17,19H,4,8,10-11H2,1-3H3,(H,20,21)/p-1.
What are the key properties of N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate?
N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate has a molecular weight of 309.39 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-propylcarbamate is sourced from PubChem (CID 57346235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).