5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline

C13H21ClN2 — CID 43274087

IUPAC5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline
SMILESCCC(C)N(CC)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2/c1-4-10(3)16(5-2)9-11-6-7-12(14)13(15)8-11/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyHMRKMJOQPUVOQU-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.54
Rot. Bonds5

About 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline

5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline (PubChem CID 43274087) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline.

Molecular Properties

Compound Name5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline
PubChem CID43274087
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline
SMILESCCC(C)N(CC)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2/c1-4-10(3)16(5-2)9-11-6-7-12(14)13(15)8-11/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyHMRKMJOQPUVOQU-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[ethyl(propan-2-yl)amino]methyl]aniline
CID 43265322
2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 54988874
2-chloro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]aniline
CID 55001079
N-[(6-chloro-3-pyridinyl)methyl]-N-ethylbutan-2-amine
CID 43274506
N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide
CID 158876232
2-chloro-5-[[cyclopropylmethyl(ethyl)amino]methyl]aniline
CID 63956947
2-chloro-5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]aniline
CID 62979816
2-chloro-5-[[2-ethoxyethyl(ethyl)amino]methyl]aniline
CID 63697878
4-[[butan-2-yl(butyl)amino]methyl]-2-chlorophenol
CID 82986375
4-[[ethyl(pentan-2-yl)amino]methyl]aniline
CID 107891822
4-[[ethyl(propan-2-yl)amino]methyl]-2-fluoroaniline
CID 63188681
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651

Frequently Asked Questions

What is the IUPAC name of 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline?
The IUPAC name of 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline (CID 43274087) is 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline.
What is the SMILES notation for 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline?
The canonical SMILES for 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline is CCC(C)N(CC)Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline?
The InChIKey is HMRKMJOQPUVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-10(3)16(5-2)9-11-6-7-12(14)13(15)8-11/h6-8,10H,4-5,9,15H2,1-3H3.
What are the key properties of 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline?
5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline has a molecular weight of 240.78 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline is sourced from PubChem (CID 43274087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).