N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine

C14H20BrNO — CID 79367591

IUPACN-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCOC1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO/c1-2-8-16-10-12-7-9-17-14(12)11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyIRJJTNSEPYWZRG-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.53
Rot. Bonds5

About N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine

N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine (PubChem CID 79367591) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
PubChem CID79367591
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCOC1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO/c1-2-8-16-10-12-7-9-17-14(12)11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyIRJJTNSEPYWZRG-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.53
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-[[2-(4-cyclopropylphenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79978075
N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 79365254
N-[[2-[4-(methoxymethyl)phenyl]oxolan-3-yl]methyl]propan-1-amine
CID 79367501
N-[[2-(3,5-difluorophenyl)oxolan-3-yl]methyl]propan-1-amine
CID 106534593
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
N-[[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methyl]propan-1-amine
CID 79370721
N-[[2-[3-(difluoromethyl)phenyl]oxolan-3-yl]methyl]propan-1-amine
CID 115530338
N-[[2-(2-ethylphenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79368626
N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
CID 79368720
N-[[2-(4-tert-butylphenyl)oxolan-3-yl]methyl]ethanamine
CID 79368719
N-[[2-[4-(methoxymethyl)phenyl]oxolan-3-yl]methyl]ethanamine
CID 79368430
N-[[2-(4-bromo-2-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 79365554

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine (CID 79367591) is N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine is CCCNCC1CCOC1c1ccc(Br)cc1.
What is the InChIKey of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is IRJJTNSEPYWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-2-8-16-10-12-7-9-17-14(12)11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3.
What are the key properties of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine?
N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 79367591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).