(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol

C14H18ClNO — CID 78939072

IUPAC(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
SMILESC=CCN(CC=C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H18ClNO/c1-4-8-16(9-5-2)14-7-6-12(11(3)17)10-13(14)15/h4-7,10-11,17H,1-2,8-9H2,3H3/t11-/m0/s1
InChIKeyAAISAXVBKCWBJD-NSHDSACASA-N
MW251.76 g/mol
LogP3.57
Rot. Bonds6

About (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol

(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol (PubChem CID 78939072) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
PubChem CID78939072
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
SMILESC=CCN(CC=C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H18ClNO/c1-4-8-16(9-5-2)14-7-6-12(11(3)17)10-13(14)15/h4-7,10-11,17H,1-2,8-9H2,3H3/t11-/m0/s1
InChIKeyAAISAXVBKCWBJD-NSHDSACASA-N
XLogP3.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.57
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'}

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Related Compounds

(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]methanol
CID 81152411
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
(1R)-1-[3-chloro-4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 78954482
(1R)-1-[3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]ethanol
CID 103339609
1-[3-chloro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 62910072
2-[2-chloro-N-ethyl-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940268
(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 63370881

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol (CID 78939072) is (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol is C=CCN(CC=C)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol?
The InChIKey is AAISAXVBKCWBJD-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClNO/c1-4-8-16(9-5-2)14-7-6-12(11(3)17)10-13(14)15/h4-7,10-11,17H,1-2,8-9H2,3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol?
(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol has a molecular weight of 251.76 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol is sourced from PubChem (CID 78939072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).