N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine

C15H22BrNO2 — CID 63045859

IUPACN-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(2)17-8-12-3-4-15(14(16)7-12)19-10-13-5-6-18-9-13/h3-4,7,11,13,17H,5-6,8-10H2,1-2H3
InChIKeyANVKNKSPPZJYOM-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.36
Rot. Bonds6

About N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine (PubChem CID 63045859) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
PubChem CID63045859
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(2)17-8-12-3-4-15(14(16)7-12)19-10-13-5-6-18-9-13/h3-4,7,11,13,17H,5-6,8-10H2,1-2H3
InChIKeyANVKNKSPPZJYOM-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
CID 63052364
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 61390366
N-[[6-methyl-4-(oxolan-3-ylmethoxy)-3-pyridinyl]methyl]propan-2-amine
CID 81250738
N-[[3-chloro-4-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63556375
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117460986
N-[[3-chloro-6-(oxolan-3-ylmethoxy)-2-pyridinyl]methyl]propan-2-amine
CID 62321214
N-[[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687270

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine (CID 63045859) is N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCC2CCOC2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is ANVKNKSPPZJYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)17-8-12-3-4-15(14(16)7-12)19-10-13-5-6-18-9-13/h3-4,7,11,13,17H,5-6,8-10H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63045859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).