1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol

C12H18BrNO — CID 112561541

IUPAC1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol
SMILESCCc1ccc(N(C)CC(O)CBr)cc1
InChIInChI=1S/C12H18BrNO/c1-3-10-4-6-11(7-5-10)14(2)9-12(15)8-13/h4-7,12,15H,3,8-9H2,1-2H3
InChIKeyRFVBHPHCCOYKQR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.44
Rot. Bonds5

About 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol

1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol (PubChem CID 112561541) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol
PubChem CID112561541
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol
SMILESCCc1ccc(N(C)CC(O)CBr)cc1
InChIInChI=1S/C12H18BrNO/c1-3-10-4-6-11(7-5-10)14(2)9-12(15)8-13/h4-7,12,15H,3,8-9H2,1-2H3
InChIKeyRFVBHPHCCOYKQR-UHFFFAOYSA-N
XLogP2.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline
CID 65012587
3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119487
4-amino-1-(N-methyl-4-propylanilino)butan-2-ol
CID 117039080
(4-ethyl-N-methylanilino)methanethiol
CID 115227706
1-[N-methyl-4-(trifluoromethyl)anilino]butan-2-ol
CID 167467620
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
1-cyclopentyl-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 113448192
(1S)-1-[4-(4-ethyl-N-methylanilino)phenyl]ethanol
CID 78940853
1,4-diethylbenzene;ethane
CID 91207141
N'-(4-ethylphenyl)-N',2-dimethyl-1-phenylpropane-1,3-diamine
CID 62619815
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-4-ethyl-N-methylaniline
CID 105347417
4-(ethylaminomethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 43281928

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol?
The IUPAC name of 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol (CID 112561541) is 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol?
The canonical SMILES for 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol is CCc1ccc(N(C)CC(O)CBr)cc1.
What is the InChIKey of 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol?
The InChIKey is RFVBHPHCCOYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-10-4-6-11(7-5-10)14(2)9-12(15)8-13/h4-7,12,15H,3,8-9H2,1-2H3.
What are the key properties of 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol?
1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol has a molecular weight of 272.19 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol is sourced from PubChem (CID 112561541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).