[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol

C13H17BrClNO2 — CID 114113377

IUPAC[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol
SMILESNCC1(C(O)c2ccc(Cl)c(Br)c2)CCCOC1
InChIInChI=1S/C13H17BrClNO2/c14-10-6-9(2-3-11(10)15)12(17)13(7-16)4-1-5-18-8-13/h2-3,6,12,17H,1,4-5,7-8,16H2
InChIKeyBOVLUDFZRPKQDN-UHFFFAOYSA-N
MW334.64 g/mol
LogP2.89
Rot. Bonds3

About [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol

[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol (PubChem CID 114113377) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol
PubChem CID114113377
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol
SMILESNCC1(C(O)c2ccc(Cl)c(Br)c2)CCCOC1
InChIInChI=1S/C13H17BrClNO2/c14-10-6-9(2-3-11(10)15)12(17)13(7-16)4-1-5-18-8-13/h2-3,6,12,17H,1,4-5,7-8,16H2
InChIKeyBOVLUDFZRPKQDN-UHFFFAOYSA-N
XLogP2.89
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)cyclobutyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241184
[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 103716034
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol
CID 83233725
[3-(aminomethyl)oxolan-3-yl]-(4-bromophenyl)methanol
CID 79134979
[1-(aminomethyl)-3-ethylcyclopentyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241847
[3-(aminomethyl)oxan-3-yl]-pyridin-3-ylmethanol
CID 103715992
[3-(aminomethyl)oxolan-3-yl]-phenylmethanol
CID 79134982
[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
CID 81156337
[3-(aminomethyl)oxolan-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 79135823
[3-(aminomethyl)oxolan-3-yl]-(3-bromothiophen-2-yl)methanol
CID 115381508
(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
CID 115566537
3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 113246791

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol?
The IUPAC name of [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol (CID 114113377) is [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol?
The canonical SMILES for [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol is NCC1(C(O)c2ccc(Cl)c(Br)c2)CCCOC1.
What is the InChIKey of [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol?
The InChIKey is BOVLUDFZRPKQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c14-10-6-9(2-3-11(10)15)12(17)13(7-16)4-1-5-18-8-13/h2-3,6,12,17H,1,4-5,7-8,16H2.
What are the key properties of [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol?
[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol has a molecular weight of 334.64 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol is sourced from PubChem (CID 114113377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).