N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine

C16H23Br2NO — CID 114825362

IUPACN-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)cc1Br)C1COC(C)C1
InChIInChI=1S/C16H23Br2NO/c1-4-5-19-16(12-7-11(3)20-9-12)13-8-14(17)10(2)6-15(13)18/h6,8,11-12,16,19H,4-5,7,9H2,1-3H3
InChIKeyMWUANSMKLSGQMU-UHFFFAOYSA-N
MW405.17 g/mol
LogP4.99
Rot. Bonds5

About N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine

N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine (PubChem CID 114825362) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
PubChem CID114825362
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC NameN-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(C)cc1Br)C1COC(C)C1
InChIInChI=1S/C16H23Br2NO/c1-4-5-19-16(12-7-11(3)20-9-12)13-8-14(17)10(2)6-15(13)18/h6,8,11-12,16,19H,4-5,7,9H2,1-3H3
InChIKeyMWUANSMKLSGQMU-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265
N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106648226
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
N-[(4-fluoro-2,6-dimethylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106878990
N-[(3,5-dimethylthiophen-2-yl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825356
N-[(5-methyloxolan-3-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018423
N-[(3,5-difluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 115851784
N-[(5-methyloxolan-3-yl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105023309
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825292
N-[(5-fluoro-2-methoxyphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825145
N-[(2-chloro-4-methoxyphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825161
N-[(7-methyl-1-benzofuran-2-yl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 105045696

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine (CID 114825362) is N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(C)cc1Br)C1COC(C)C1.
What is the InChIKey of N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
The InChIKey is MWUANSMKLSGQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-4-5-19-16(12-7-11(3)20-9-12)13-8-14(17)10(2)6-15(13)18/h6,8,11-12,16,19H,4-5,7,9H2,1-3H3.
What are the key properties of N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine has a molecular weight of 405.17 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114825362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).