N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline

C18H19Cl2N — CID 6303998

IUPACN,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
SMILESClCCN(CCCl)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H19Cl2N/c19-12-14-21(15-13-20)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11H,12-15H2/b7-6+
InChIKeyUYWMEHDTIRHWEV-VOTSOKGWSA-N
MW320.26 g/mol
LogP5.14
Rot. Bonds7

About N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline

N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline (PubChem CID 6303998) has the molecular formula C18H19Cl2N and a molecular weight of 320.26 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
PubChem CID6303998
Molecular FormulaC18H19Cl2N
Molecular Weight320.26 g/mol
Exact Mass319.09
IUPAC NameN,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
SMILESClCCN(CCCl)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H19Cl2N/c19-12-14-21(15-13-20)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11H,12-15H2/b7-6+
InChIKeyUYWMEHDTIRHWEV-VOTSOKGWSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[2,6-bis[(Z)-2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-bis(2-chloroethyl)aniline
CID 99652850
2,5-bis[2-[4-[bis(2-chloroethyl)amino]phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 141414589
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
CID 5357697
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
N-(2-chloroethyl)-N-(2-phenylethyl)aniline
CID 54214793
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
CID 6187802
(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one
CID 642370
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline (CID 6303998) is N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline is ClCCN(CCCl)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline?
The InChIKey is UYWMEHDTIRHWEV-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H19Cl2N/c19-12-14-21(15-13-20)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11H,12-15H2/b7-6+.
What are the key properties of N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline?
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline has a molecular weight of 320.26 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline is sourced from PubChem (CID 6303998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).