N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C16H24BrNO2 — CID 115556603

IUPACN-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCc1ccc(CNCCCOCC2CCCO2)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-13-5-6-14(16(17)10-13)11-18-7-3-8-19-12-15-4-2-9-20-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3
InChIKeyCHVBMBDAPALTTP-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.43
Rot. Bonds8

About N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 115556603) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID115556603
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCc1ccc(CNCCCOCC2CCCO2)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-13-5-6-14(16(17)10-13)11-18-7-3-8-19-12-15-4-2-9-20-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3
InChIKeyCHVBMBDAPALTTP-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115651725
N-[(2,4-dichlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43081326
N-[(4-bromo-3-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 103581519
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
N-[(2-cyclopropylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 79883823
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43183574

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 115556603) is N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is Cc1ccc(CNCCCOCC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is CHVBMBDAPALTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-13-5-6-14(16(17)10-13)11-18-7-3-8-19-12-15-4-2-9-20-15/h5-6,10,15,18H,2-4,7-9,11-12H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 115556603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).