2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline

C14H21BrN2 — CID 114062692

IUPAC2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
SMILESCCNCc1ccc(N(CC)C2CC2)c(Br)c1
InChIInChI=1S/C14H21BrN2/c1-3-16-10-11-5-8-14(13(15)9-11)17(4-2)12-6-7-12/h5,8-9,12,16H,3-4,6-7,10H2,1-2H3
InChIKeyIRWTXWZMKHMJKS-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.55
Rot. Bonds6

About 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline

2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline (PubChem CID 114062692) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
PubChem CID114062692
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
SMILESCCNCc1ccc(N(CC)C2CC2)c(Br)c1
InChIInChI=1S/C14H21BrN2/c1-3-16-10-11-5-8-14(13(15)9-11)17(4-2)12-6-7-12/h5,8-9,12,16H,3-4,6-7,10H2,1-2H3
InChIKeyIRWTXWZMKHMJKS-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.55
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-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 114062715
2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
4-(aminomethyl)-2-bromo-N-cyclopentyl-N-ethylaniline
CID 82794328
2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
CID 114062871
3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
CID 82797601
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
CID 114062339
N-cyclopentyl-N-ethyl-4-(ethylaminomethyl)pyridin-2-amine
CID 62280816
4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol
CID 114062857
N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-3-bromophenyl]methyl]ethanamine
CID 102771251
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline?
The IUPAC name of 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline (CID 114062692) is 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline.
What is the SMILES notation for 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline?
The canonical SMILES for 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline is CCNCc1ccc(N(CC)C2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline?
The InChIKey is IRWTXWZMKHMJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-3-16-10-11-5-8-14(13(15)9-11)17(4-2)12-6-7-12/h5,8-9,12,16H,3-4,6-7,10H2,1-2H3.
What are the key properties of 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline?
2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline has a molecular weight of 297.24 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline is sourced from PubChem (CID 114062692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).