2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine

C11H12Br2ClNO — CID 115702633

IUPAC2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C11H12Br2ClNO/c1-7(14)5-15-6-8-3-9(12)11(16-2)10(13)4-8/h3-4,15H,1,5-6H2,2H3
InChIKeyPPZQSFYWRDCOSQ-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.06
Rot. Bonds5

About 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine

2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 115702633) has the molecular formula C11H12Br2ClNO and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID115702633
Molecular FormulaC11H12Br2ClNO
Molecular Weight369.48 g/mol
Exact Mass366.90
IUPAC Name2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C11H12Br2ClNO/c1-7(14)5-15-6-8-3-9(12)11(16-2)10(13)4-8/h3-4,15H,1,5-6H2,2H3
InChIKeyPPZQSFYWRDCOSQ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
CID 115876498
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]phenol
CID 115603288
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569070
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352809
2-(3,5-dibromo-4-methoxyphenyl)acetyl chloride
CID 18184515
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 113236618

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine (CID 115702633) is 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine is C=C(Cl)CNCc1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is PPZQSFYWRDCOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2ClNO/c1-7(14)5-15-6-8-3-9(12)11(16-2)10(13)4-8/h3-4,15H,1,5-6H2,2H3.
What are the key properties of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine?
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 369.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115702633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).