N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline

C12H16ClNO — CID 81429517

IUPACN-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC/C=C/CCl)cc1
InChIInChI=1S/C12H16ClNO/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h3-8,14H,2,9-10H2,1H3/b4-3+
InChIKeyCQTUZMQRQYOJFB-ONEGZZNKSA-N
MW225.72 g/mol
LogP3.29
Rot. Bonds6

About N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline

N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline (PubChem CID 81429517) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline
PubChem CID81429517
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC/C=C/CCl)cc1
InChIInChI=1S/C12H16ClNO/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h3-8,14H,2,9-10H2,1H3/b4-3+
InChIKeyCQTUZMQRQYOJFB-ONEGZZNKSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-(3-phenylprop-2-enyl)aniline
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1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
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N-(2-chloroprop-2-enyl)-4-ethoxyaniline
CID 60679510
N-[4-(4-chlorobut-2-enoxy)phenyl]acetamide
CID 77051372
4-ethoxy-N-(2-pyridin-4-ylethyl)aniline
CID 60719981
2-chloro-N-[(4-ethoxyphenyl)carbamoyl]acetamide
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N-but-2-ynyl-4-ethoxyaniline
CID 62312314
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
N'-(4-ethoxyphenyl)-N-propylethane-1,2-diamine
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(E)-4-(4-propoxyanilino)but-2-enoic acid
CID 103248230
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1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline (CID 81429517) is N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline is CCOc1ccc(NC/C=C/CCl)cc1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline?
The InChIKey is CQTUZMQRQYOJFB-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h3-8,14H,2,9-10H2,1H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline?
N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline has a molecular weight of 225.72 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-4-ethoxyaniline is sourced from PubChem (CID 81429517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).