N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine

C17H27BrN2O — CID 62390459

IUPACN-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(CN(C)Cc2cccc(Br)c2)CCOCC1
InChIInChI=1S/C17H27BrN2O/c1-3-19-13-17(7-9-21-10-8-17)14-20(2)12-15-5-4-6-16(18)11-15/h4-6,11,19H,3,7-10,12-14H2,1-2H3
InChIKeyCHFPNOUYCBKTFV-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.29
Rot. Bonds7

About N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine

N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine (PubChem CID 62390459) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine
PubChem CID62390459
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(CN(C)Cc2cccc(Br)c2)CCOCC1
InChIInChI=1S/C17H27BrN2O/c1-3-19-13-17(7-9-21-10-8-17)14-20(2)12-15-5-4-6-16(18)11-15/h4-6,11,19H,3,7-10,12-14H2,1-2H3
InChIKeyCHFPNOUYCBKTFV-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[[furan-3-ylmethyl(methyl)amino]methyl]oxan-4-yl]methyl]ethanamine
CID 62391166
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-(3-bromophenyl)-N-methylmethanamine
CID 65002738
1-(3-chlorophenyl)-N-methyl-N-[[4-(methylaminomethyl)oxan-4-yl]methyl]methanamine
CID 62390445
N-[[3-[[(3-fluorophenyl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62261568
N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 79709588
1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropan-1-amine
CID 65457727
N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 62907138
N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]oxan-4-yl]methyl]propan-1-amine
CID 62392692
N-[(3-bromophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63711588
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
N-[[4-(aminomethyl)oxan-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 62392054
4-(aminomethyl)-N-[(3-bromophenyl)methyl]-N-methyloxepan-4-amine
CID 65079383

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine (CID 62390459) is N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine is CCNCC1(CN(C)Cc2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine?
The InChIKey is CHFPNOUYCBKTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-3-19-13-17(7-9-21-10-8-17)14-20(2)12-15-5-4-6-16(18)11-15/h4-6,11,19H,3,7-10,12-14H2,1-2H3.
What are the key properties of N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine?
N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine has a molecular weight of 355.32 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine is sourced from PubChem (CID 62390459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).