N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine

C13H18BrN5O — CID 107041356

IUPACN-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCc2nnn(C)n2)c(Br)c1
InChIInChI=1S/C13H18BrN5O/c1-9(2)15-7-10-4-5-12(11(14)6-10)20-8-13-16-18-19(3)17-13/h4-6,9,15H,7-8H2,1-3H3
InChIKeyKKOCSWYYCMDMEH-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.05
Rot. Bonds6

About N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine

N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine (PubChem CID 107041356) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
PubChem CID107041356
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC NameN-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCc2nnn(C)n2)c(Br)c1
InChIInChI=1S/C13H18BrN5O/c1-9(2)15-7-10-4-5-12(11(14)6-10)20-8-13-16-18-19(3)17-13/h4-6,9,15H,7-8H2,1-3H3
InChIKeyKKOCSWYYCMDMEH-UHFFFAOYSA-N
XLogP2.05
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
N-[[3-bromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999740
3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]benzaldehyde
CID 107043156
5-[(2-bromophenoxy)methyl]-2-methyltetrazole
CID 107043106
5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole
CID 107044049
N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63045360
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
N-[[3-bromo-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 79262649
N-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63045528
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
[3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107690642
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine (CID 107041356) is N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCc2nnn(C)n2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine?
The InChIKey is KKOCSWYYCMDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-9(2)15-7-10-4-5-12(11(14)6-10)20-8-13-16-18-19(3)17-13/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine has a molecular weight of 340.23 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107041356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).