(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol

C14H20BrNO — CID 114069819

IUPAC(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol
SMILESC=CCN(c1ccc([C@H](C)O)c(Br)c1)C(C)C
InChIInChI=1S/C14H20BrNO/c1-5-8-16(10(2)3)12-6-7-13(11(4)17)14(15)9-12/h5-7,9-11,17H,1,8H2,2-4H3/t11-/m0/s1
InChIKeySVTZQAZAGVVJKU-NSHDSACASA-N
MW298.22 g/mol
LogP3.90
Rot. Bonds5

About (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol

(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol (PubChem CID 114069819) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol
PubChem CID114069819
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol
SMILESC=CCN(c1ccc([C@H](C)O)c(Br)c1)C(C)C
InChIInChI=1S/C14H20BrNO/c1-5-8-16(10(2)3)12-6-7-13(11(4)17)14(15)9-12/h5-7,9-11,17H,1,8H2,2-4H3/t11-/m0/s1
InChIKeySVTZQAZAGVVJKU-NSHDSACASA-N
XLogP3.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol 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

1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
CID 114069658
3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline
CID 114069204
1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 114069779
4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline
CID 166131871
(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
CID 114069882
1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
CID 114069706
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358
2-(1-hydroxyethyl)-5-[3-hydroxypropyl(propan-2-yl)amino]phenol
CID 79603670
2-(1-hydroxyethyl)-5-[pentyl(propan-2-yl)amino]phenol
CID 79604182
1-[4-ethenyl-2-(1-hydroxyethyl)phenyl]ethanol
CID 164846178
4-(1-aminoethyl)-3-bromo-N-butan-2-yl-N-ethylaniline
CID 114068934
5-[bis(prop-2-enyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79600227

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol (CID 114069819) is (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol is C=CCN(c1ccc([C@H](C)O)c(Br)c1)C(C)C.
What is the InChIKey of (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol?
The InChIKey is SVTZQAZAGVVJKU-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrNO/c1-5-8-16(10(2)3)12-6-7-13(11(4)17)14(15)9-12/h5-7,9-11,17H,1,8H2,2-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol?
(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol has a molecular weight of 298.22 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol is sourced from PubChem (CID 114069819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).