N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline

C18H19BrClNO2 — CID 126128582

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
SMILESC=CCOc1c(Br)cc(CNc2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C18H19BrClNO2/c1-4-8-23-18-14(19)9-13(10-17(18)22-3)11-21-16-7-5-6-15(20)12(16)2/h4-7,9-10,21H,1,8,11H2,2-3H3
InChIKeyZXAULCXJOKTQCE-UHFFFAOYSA-N
MW396.71 g/mol
LogP5.60
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline (PubChem CID 126128582) has the molecular formula C18H19BrClNO2 and a molecular weight of 396.71 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
PubChem CID126128582
Molecular FormulaC18H19BrClNO2
Molecular Weight396.71 g/mol
Exact Mass395.03
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
SMILESC=CCOc1c(Br)cc(CNc2cccc(Cl)c2C)cc1OC
InChIInChI=1S/C18H19BrClNO2/c1-4-8-23-18-14(19)9-13(10-17(18)22-3)11-21-16-7-5-6-15(20)12(16)2/h4-7,9-10,21H,1,8,11H2,2-3H3
InChIKeyZXAULCXJOKTQCE-UHFFFAOYSA-N
XLogP5.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 126123769
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
CID 3906390
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate
CID 2213803
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline (CID 126128582) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline is C=CCOc1c(Br)cc(CNc2cccc(Cl)c2C)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline?
The InChIKey is ZXAULCXJOKTQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO2/c1-4-8-23-18-14(19)9-13(10-17(18)22-3)11-21-16-7-5-6-15(20)12(16)2/h4-7,9-10,21H,1,8,11H2,2-3H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline has a molecular weight of 396.71 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline is sourced from PubChem (CID 126128582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).