N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine

C14H20BrNO2 — CID 29228094

IUPACN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(Br)cc(OC)c1OCCC
InChIInChI=1S/C14H20BrNO2/c1-4-6-16-10-11-8-12(15)9-13(17-3)14(11)18-7-5-2/h4,8-9,16H,1,5-7,10H2,2-3H3
InChIKeyFXUVRURLBTVRKC-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.52
Rot. Bonds8

About N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine

N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 29228094) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID29228094
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(Br)cc(OC)c1OCCC
InChIInChI=1S/C14H20BrNO2/c1-4-6-16-10-11-8-12(15)9-13(17-3)14(11)18-7-5-2/h4,8-9,16H,1,5-7,10H2,2-3H3
InChIKeyFXUVRURLBTVRKC-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-2-amine
CID 29228088
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-thiophen-2-ylmethanamine
CID 29228055
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 29228113
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526249
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6461052
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
1,3-dimethoxy-5-prop-2-enyl-2-propoxybenzene
CID 141497622
N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
CID 94074189
(2S)-2-[(5-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 29228172
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine (CID 29228094) is N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine is C=CCNCc1cc(Br)cc(OC)c1OCCC.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is FXUVRURLBTVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-6-16-10-11-8-12(15)9-13(17-3)14(11)18-7-5-2/h4,8-9,16H,1,5-7,10H2,2-3H3.
What are the key properties of N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine?
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 314.22 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 29228094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).