N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline

C17H20BrClN2 — CID 81148254

IUPACN-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline
SMILESCCNCc1ccc(N(C)Cc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H20BrClN2/c1-3-20-11-13-7-8-17(16(19)10-13)21(2)12-14-5-4-6-15(18)9-14/h4-10,20H,3,11-12H2,1-2H3
InChIKeyMFBBXEQASBGBLJ-UHFFFAOYSA-N
MW367.72 g/mol
LogP4.85
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline

N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline (PubChem CID 81148254) has the molecular formula C17H20BrClN2 and a molecular weight of 367.72 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline
PubChem CID81148254
Molecular FormulaC17H20BrClN2
Molecular Weight367.72 g/mol
Exact Mass366.05
IUPAC NameN-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline
SMILESCCNCc1ccc(N(C)Cc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H20BrClN2/c1-3-20-11-13-7-8-17(16(19)10-13)21(2)12-14-5-4-6-15(18)9-14/h4-10,20H,3,11-12H2,1-2H3
InChIKeyMFBBXEQASBGBLJ-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(ethylaminomethyl)-N-(furan-2-ylmethyl)-N-methylaniline
CID 81149232
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
CID 81149545
N-[(4-chlorophenyl)methyl]-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 61414703
2-[2-chloro-4-(ethylaminomethyl)-N-methylanilino]-N-ethylacetamide
CID 81149499
[2-[(3-bromophenyl)methyl-methylamino]-5-chlorophenyl]methanol
CID 114845322
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
N-[(3-bromophenyl)methyl]-4-(ethylaminomethyl)-N,1,3-trimethylpyrazol-5-amine
CID 61416689
2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147195
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine
CID 115126569
2-chloro-4-(ethylaminomethyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 81143432

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline (CID 81148254) is N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline is CCNCc1ccc(N(C)Cc2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline?
The InChIKey is MFBBXEQASBGBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2/c1-3-20-11-13-7-8-17(16(19)10-13)21(2)12-14-5-4-6-15(18)9-14/h4-10,20H,3,11-12H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline?
N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline has a molecular weight of 367.72 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline is sourced from PubChem (CID 81148254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).