N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine

C15H22BrNO — CID 62720101

IUPACN-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(Br)cc2)CCOC1
InChIInChI=1S/C15H22BrNO/c1-2-8-17-11-15(7-9-18-12-15)10-13-3-5-14(16)6-4-13/h3-6,17H,2,7-12H2,1H3
InChIKeySGAHUZHIHLOMBV-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.40
Rot. Bonds6

About N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine

N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine (PubChem CID 62720101) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
PubChem CID62720101
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(Br)cc2)CCOC1
InChIInChI=1S/C15H22BrNO/c1-2-8-17-11-15(7-9-18-12-15)10-13-3-5-14(16)6-4-13/h3-6,17H,2,7-12H2,1H3
InChIKeySGAHUZHIHLOMBV-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(3,4-dichlorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62719558
N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-2-amine
CID 55111579
N-[[3-[(3-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62719920
N-[[3-(furan-2-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
CID 62997767
2-methoxy-N-[[3-[(4-methylphenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 62718692
N-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955
N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
CID 62718375
N-[[1-[(4-bromophenyl)methyl]cyclohexyl]methyl]ethanamine
CID 55195085
1-[3-[(4-chlorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
CID 62718017
N-[[4-[2-(2-methylpyrazol-3-yl)ethyl]oxan-4-yl]methyl]propan-1-amine
CID 103014575
N-[[3-[2-(4-bromophenoxy)ethyl]oxolan-3-yl]methyl]ethanamine
CID 62719737
N-[[1-[(4-propan-2-ylphenyl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66025103

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine (CID 62720101) is N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(Br)cc2)CCOC1.
What is the InChIKey of N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is SGAHUZHIHLOMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-2-8-17-11-15(7-9-18-12-15)10-13-3-5-14(16)6-4-13/h3-6,17H,2,7-12H2,1H3.
What are the key properties of N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine?
N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62720101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).