(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine

C13H19BClNO3 — CID 69280936

IUPAC(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCCCCOc1ccc(Cl)c2c1B(O)OC2CN
InChIInChI=1S/C13H19BClNO3/c1-2-3-4-7-18-10-6-5-9(15)12-11(8-16)19-14(17)13(10)12/h5-6,11,17H,2-4,7-8,16H2,1H3
InChIKeyDUAGSEPODGUWTM-UHFFFAOYSA-N
MW283.56 g/mol
LogP1.63
Rot. Bonds6

About (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine

(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine (PubChem CID 69280936) has the molecular formula C13H19BClNO3 and a molecular weight of 283.56 g/mol. Its IUPAC name is (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
PubChem CID69280936
Molecular FormulaC13H19BClNO3
Molecular Weight283.56 g/mol
Exact Mass283.11
IUPAC Name(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESCCCCCOc1ccc(Cl)c2c1B(O)OC2CN
InChIInChI=1S/C13H19BClNO3/c1-2-3-4-7-18-10-6-5-9(15)12-11(8-16)19-14(17)13(10)12/h5-6,11,17H,2-4,7-8,16H2,1H3
InChIKeyDUAGSEPODGUWTM-UHFFFAOYSA-N
XLogP1.63
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.56
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-hydroxy-3-(nitromethyl)-7-pentoxy-3H-2,1-benzoxaborole
CID 69280935
(4-fluoro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 56944555
2-[[3-(aminomethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;ethane
CID 145137469
(4-ethenyl-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 66695349
(7-ethoxy-1-hydroxy-4-phenyl-3H-2,1-benzoxaborol-3-yl)methanamine
CID 56944646
3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
CID 53495382
tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
CID 66694000
N-[4-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]butyl]acetamide
CID 68646522
1,2,3-trichloro-4-pentoxybenzene
CID 101293544
1,2,3-trichloro-4-octoxybenzene
CID 23191648
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The IUPAC name of (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine (CID 69280936) is (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine.
What is the SMILES notation for (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The canonical SMILES for (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine is CCCCCOc1ccc(Cl)c2c1B(O)OC2CN.
What is the InChIKey of (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The InChIKey is DUAGSEPODGUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BClNO3/c1-2-3-4-7-18-10-6-5-9(15)12-11(8-16)19-14(17)13(10)12/h5-6,11,17H,2-4,7-8,16H2,1H3.
What are the key properties of (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine?
(4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine has a molecular weight of 283.56 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-hydroxy-7-pentoxy-3H-2,1-benzoxaborol-3-yl)methanamine is sourced from PubChem (CID 69280936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).