4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline

C13H19BrClNO — CID 107083639

IUPAC4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
SMILESCCOCCN(CC)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-3-16(7-8-17-4-2)13-6-5-11(10-14)9-12(13)15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyRPMYLMIPTLPROM-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.10
Rot. Bonds7

About 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline

4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline (PubChem CID 107083639) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
PubChem CID107083639
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
SMILESCCOCCN(CC)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-3-16(7-8-17-4-2)13-6-5-11(10-14)9-12(13)15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyRPMYLMIPTLPROM-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-[1-(methylamino)ethyl]aniline
CID 63697573
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
CID 107870469
4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)-N-methylaniline
CID 81052953
4-(bromomethyl)-2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 107081319
1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone
CID 82938130
N-[4-(bromomethyl)-2-chlorophenyl]-N-ethyl-2,2-dimethylpropanamide
CID 123843144
4-(bromomethyl)-2-chloro-N-ethyl-N-(pyridin-2-ylmethyl)aniline
CID 107084678
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 107081391
4-(2-aminoethyl)-2-chloro-N-ethyl-N-propylaniline
CID 81166516
1-N-(2-ethoxyethyl)-1-N-ethyl-2-methylbenzene-1,4-diamine
CID 63698245

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline?
The IUPAC name of 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline (CID 107083639) is 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline is CCOCCN(CC)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline?
The InChIKey is RPMYLMIPTLPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-3-16(7-8-17-4-2)13-6-5-11(10-14)9-12(13)15/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline?
4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline has a molecular weight of 320.66 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline is sourced from PubChem (CID 107083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).