2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline

C14H21BrN2O — CID 82972442

IUPAC2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCC(N)c1cc(Br)ccc1N(C)CC1CCCO1
InChIInChI=1S/C14H21BrN2O/c1-10(16)13-8-11(15)5-6-14(13)17(2)9-12-4-3-7-18-12/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3
InChIKeyOQFQPUITRCKLEI-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.08
Rot. Bonds4

About 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline

2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline (PubChem CID 82972442) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
PubChem CID82972442
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCC(N)c1cc(Br)ccc1N(C)CC1CCCO1
InChIInChI=1S/C14H21BrN2O/c1-10(16)13-8-11(15)5-6-14(13)17(2)9-12-4-3-7-18-12/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3
InChIKeyOQFQPUITRCKLEI-UHFFFAOYSA-N
XLogP3.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline 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

2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol
CID 82979140
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
2-(1-aminoethyl)-5-[methyl(oxolan-2-ylmethyl)amino]phenol
CID 79603547
5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 61432414
2-(1-aminoethyl)-4-bromo-N-cyclopentyl-N-methylaniline
CID 82972417
4-(2-aminopropyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63817737
2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline
CID 82968262
4-(2-aminopropyl)-N,2-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 63794010
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
4-(2-aminobutyl)-N,2-dimethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817565
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline (CID 82972442) is 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline is CC(N)c1cc(Br)ccc1N(C)CC1CCCO1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is OQFQPUITRCKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10(16)13-8-11(15)5-6-14(13)17(2)9-12-4-3-7-18-12/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline?
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 313.24 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 82972442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).