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

C13H17BrClN — CID 107083795

IUPAC4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
SMILESCCN(CC1CC1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H17BrClN/c1-2-16(9-10-3-4-10)13-6-5-11(8-14)7-12(13)15/h5-7,10H,2-4,8-9H2,1H3
InChIKeyFVRFCBTWTAHLKM-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.47
Rot. Bonds5

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

4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline (PubChem CID 107083795) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
PubChem CID107083795
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline
SMILESCCN(CC1CC1)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H17BrClN/c1-2-16(9-10-3-4-10)13-6-5-11(8-14)7-12(13)15/h5-7,10H,2-4,8-9H2,1H3
InChIKeyFVRFCBTWTAHLKM-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 107081391
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
2-chloro-N-(cyclopropylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]aniline
CID 81149933
(1R)-1-[3-chloro-4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 78954482
4-(2-aminobutyl)-2-chloro-N,N-bis(cyclopropylmethyl)aniline
CID 81159789
4-(2-aminoethyl)-2-chloro-N,N-bis(cyclopropylmethyl)aniline
CID 81166471
4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
CID 107083639
4-(bromomethyl)-2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 107081319
4-(bromomethyl)-2-chloro-N-ethyl-N-(pyridin-2-ylmethyl)aniline
CID 107084678
5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083804
4-(bromomethyl)-2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 107083773

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline?
The IUPAC name of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline (CID 107083795) is 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline is CCN(CC1CC1)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline?
The InChIKey is FVRFCBTWTAHLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-2-16(9-10-3-4-10)13-6-5-11(8-14)7-12(13)15/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline?
4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline has a molecular weight of 302.64 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-N-(cyclopropylmethyl)-N-ethylaniline is sourced from PubChem (CID 107083795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).