[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine

C12H16BrNO2 — CID 117460838

IUPAC[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
SMILESCOc1c(Br)cc(CN)cc1OCC1CC1
InChIInChI=1S/C12H16BrNO2/c1-15-12-10(13)4-9(6-14)5-11(12)16-7-8-2-3-8/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyFRKUYYRKSWZRKU-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.71
Rot. Bonds5

About [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine

[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine (PubChem CID 117460838) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
PubChem CID117460838
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
SMILESCOc1c(Br)cc(CN)cc1OCC1CC1
InChIInChI=1S/C12H16BrNO2/c1-15-12-10(13)4-9(6-14)5-11(12)16-7-8-2-3-8/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyFRKUYYRKSWZRKU-UHFFFAOYSA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine
CID 117483419
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
CID 117453044
[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61312054
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
3-(cyclopropylmethoxy)-4,5-dimethoxyaniline
CID 89149885
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
[3-(cyclopropylmethoxy)-4-methylphenyl]methanamine
CID 107655653
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110535252
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]cyclopentan-1-ol
CID 60887933
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 65459301

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine?
The IUPAC name of [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine (CID 117460838) is [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine is COc1c(Br)cc(CN)cc1OCC1CC1.
What is the InChIKey of [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine?
The InChIKey is FRKUYYRKSWZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-15-12-10(13)4-9(6-14)5-11(12)16-7-8-2-3-8/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine?
[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine has a molecular weight of 286.17 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 117460838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).