5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline

C13H17BrClN — CID 43270621

IUPAC5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
SMILESCCCN(c1cc(Br)ccc1CCl)C1CC1
InChIInChI=1S/C13H17BrClN/c1-2-7-16(12-5-6-12)13-8-11(14)4-3-10(13)9-15/h3-4,8,12H,2,5-7,9H2,1H3
InChIKeyWMSJMRRBXSVUGG-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.57
Rot. Bonds5

About 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline

5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline (PubChem CID 43270621) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
PubChem CID43270621
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
SMILESCCCN(c1cc(Br)ccc1CCl)C1CC1
InChIInChI=1S/C13H17BrClN/c1-2-7-16(12-5-6-12)13-8-11(14)4-3-10(13)9-15/h3-4,8,12H,2,5-7,9H2,1H3
InChIKeyWMSJMRRBXSVUGG-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.57
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

2-(2-aminopropyl)-5-bromo-N-cyclopropyl-N-propylaniline
CID 63784972
[4-bromo-2-[butyl(cyclopropyl)amino]phenyl]methanol
CID 61445229
5-bromo-N-butyl-N-cyclopropyl-2-[(cyclopropylamino)methyl]aniline
CID 63550990
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 43313547
2-(aminomethyl)-5-bromo-N-cyclopropyl-N-ethylaniline
CID 43264393
2-[5-bromo-N-cyclopropyl-2-(methylaminomethyl)anilino]ethanol
CID 54994722
2-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 55001986
5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63566929
5-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 63553418
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
CID 173377979
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
2-[5-bromo-N-cyclobutyl-2-(ethylaminomethyl)anilino]ethanol
CID 102864917

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline (CID 43270621) is 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline is CCCN(c1cc(Br)ccc1CCl)C1CC1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline?
The InChIKey is WMSJMRRBXSVUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-2-7-16(12-5-6-12)13-8-11(14)4-3-10(13)9-15/h3-4,8,12H,2,5-7,9H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline?
5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline has a molecular weight of 302.64 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline is sourced from PubChem (CID 43270621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).