2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine

C13H19BrClNO2 — CID 80691132

IUPAC2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C13H19BrClNO2/c1-16(8-11(14)9-17-2)7-10-6-12(15)4-5-13(10)18-3/h4-6,11H,7-9H2,1-3H3
InChIKeyKQBMFECFBMXJBY-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.19
Rot. Bonds7

About 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine

2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 80691132) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID80691132
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C13H19BrClNO2/c1-16(8-11(14)9-17-2)7-10-6-12(15)4-5-13(10)18-3/h4-6,11H,7-9H2,1-3H3
InChIKeyKQBMFECFBMXJBY-UHFFFAOYSA-N
XLogP3.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 114859356
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110880362
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 78820773
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
N'-[(5-chloro-2-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62592250
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107828
[2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 60921813
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-4-ylethanol
CID 146043433
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 43410849
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 51227933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine (CID 80691132) is 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine is COCC(Br)CN(C)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is KQBMFECFBMXJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-16(8-11(14)9-17-2)7-10-6-12(15)4-5-13(10)18-3/h4-6,11H,7-9H2,1-3H3.
What are the key properties of 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 336.66 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 80691132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).