N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine

C14H19BrClNO2 — CID 60879295

IUPACN-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
SMILESC=C(Br)COc1c(Cl)cc(CNC(C)C)cc1OC
InChIInChI=1S/C14H19BrClNO2/c1-9(2)17-7-11-5-12(16)14(13(6-11)18-4)19-8-10(3)15/h5-6,9,17H,3,7-8H2,1-2,4H3
InChIKeyURACIKLTDZZXBS-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.13
Rot. Bonds7

About N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine

N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine (PubChem CID 60879295) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
PubChem CID60879295
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC NameN-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
SMILESC=C(Br)COc1c(Cl)cc(CNC(C)C)cc1OC
InChIInChI=1S/C14H19BrClNO2/c1-9(2)17-7-11-5-12(16)14(13(6-11)18-4)19-8-10(3)15/h5-6,9,17H,3,7-8H2,1-2,4H3
InChIKeyURACIKLTDZZXBS-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 43276589
[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methanol
CID 60873214
N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
CID 60881885
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471507
N-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
N-[[4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60878379
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60880538
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine (CID 60879295) is N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine is C=C(Br)COc1c(Cl)cc(CNC(C)C)cc1OC.
What is the InChIKey of N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is URACIKLTDZZXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2/c1-9(2)17-7-11-5-12(16)14(13(6-11)18-4)19-8-10(3)15/h5-6,9,17H,3,7-8H2,1-2,4H3.
What are the key properties of N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine?
N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 348.67 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 60879295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).