1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol

C14H21Br2NO3 — CID 107741471

IUPAC1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C14H21Br2NO3/c1-2-3-4-19-8-11(18)9-20-14-12(15)5-10(7-17)6-13(14)16/h5-6,11,18H,2-4,7-9,17H2,1H3
InChIKeyXKKOELIGZOAHAX-UHFFFAOYSA-N
MW411.13 g/mol
LogP3.23
Rot. Bonds9

About 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol

1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol (PubChem CID 107741471) has the molecular formula C14H21Br2NO3 and a molecular weight of 411.13 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
PubChem CID107741471
Molecular FormulaC14H21Br2NO3
Molecular Weight411.13 g/mol
Exact Mass408.99
IUPAC Name1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C14H21Br2NO3/c1-2-3-4-19-8-11(18)9-20-14-12(15)5-10(7-17)6-13(14)16/h5-6,11,18H,2-4,7-9,17H2,1H3
InChIKeyXKKOELIGZOAHAX-UHFFFAOYSA-N
XLogP3.23
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-cyclopentylpropan-2-ol
CID 107741315
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060
1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
CID 107262316
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol (CID 107741471) is 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol is CCCCOCC(O)COc1c(Br)cc(CN)cc1Br.
What is the InChIKey of 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol?
The InChIKey is XKKOELIGZOAHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO3/c1-2-3-4-19-8-11(18)9-20-14-12(15)5-10(7-17)6-13(14)16/h5-6,11,18H,2-4,7-9,17H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol?
1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol has a molecular weight of 411.13 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol is sourced from PubChem (CID 107741471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).