5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline

C13H17Br2N — CID 107083804

IUPAC5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline
SMILESCCN(CC1CC1)c1cc(Br)ccc1CBr
InChIInChI=1S/C13H17Br2N/c1-2-16(9-10-3-4-10)13-7-12(15)6-5-11(13)8-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyUJKUSJAOBRQRPI-UHFFFAOYSA-N
MW347.09 g/mol
LogP4.58
Rot. Bonds5

About 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline

5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline (PubChem CID 107083804) has the molecular formula C13H17Br2N and a molecular weight of 347.09 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline
PubChem CID107083804
Molecular FormulaC13H17Br2N
Molecular Weight347.09 g/mol
Exact Mass344.97
IUPAC Name5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline
SMILESCCN(CC1CC1)c1cc(Br)ccc1CBr
InChIInChI=1S/C13H17Br2N/c1-2-16(9-10-3-4-10)13-7-12(15)6-5-11(13)8-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyUJKUSJAOBRQRPI-UHFFFAOYSA-N
XLogP4.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(cyclopropylmethyl)-N-ethyl-2-(ethylaminomethyl)aniline
CID 63956035
2-(2-aminopropyl)-5-bromo-N-(cyclobutylmethyl)-N-ethylaniline
CID 107402418
5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 107082009
2-(1-aminoethyl)-5-bromo-N-(cyclopropylmethyl)-N-ethylaniline
CID 82967886
4-bromo-2-(bromomethyl)-N,N-bis(cyclopropylmethyl)aniline
CID 114061595
2-(bromomethyl)-N-(cyclobutylmethyl)-N-ethylaniline
CID 107399750
5-bromo-2-(bromomethyl)-N-(4-ethylcyclohexyl)-N-methylaniline
CID 107081552
1-[5-bromo-2-[cyclopropylmethyl(ethyl)amino]phenyl]ethanone
CID 82966661
3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
CID 107081827
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083795
2-(2-aminopropyl)-5-bromo-N-(cyclopropylmethyl)-N-methylaniline
CID 55235070
4-bromo-2-[ethyl(piperidin-4-ylmethyl)amino]benzamide
CID 114905646

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline?
The IUPAC name of 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline (CID 107083804) is 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline.
What is the SMILES notation for 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline?
The canonical SMILES for 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline is CCN(CC1CC1)c1cc(Br)ccc1CBr.
What is the InChIKey of 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline?
The InChIKey is UJKUSJAOBRQRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N/c1-2-16(9-10-3-4-10)13-7-12(15)6-5-11(13)8-14/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline?
5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline has a molecular weight of 347.09 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline is sourced from PubChem (CID 107083804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).