4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline

C25H26Cl2N2S — CID 91149444

IUPAC4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline
SMILESC=CCc1cc(C(c2cccs2)c2cc(CC=C)c(N)c(C)c2Cl)c(Cl)c(C)c1N
InChIInChI=1S/C25H26Cl2N2S/c1-5-8-16-12-18(22(26)14(3)24(16)28)21(20-10-7-11-30-20)19-13-17(9-6-2)25(29)15(4)23(19)27/h5-7,10-13,21H,1-2,8-9,28-29H2,3-4H3
InChIKeyKBYZDCXXGBSDQN-UHFFFAOYSA-N
MW457.47 g/mol
LogP7.47
Rot. Bonds7

About 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline

4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline (PubChem CID 91149444) has the molecular formula C25H26Cl2N2S and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline.

Molecular Properties

Compound Name4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline
PubChem CID91149444
Molecular FormulaC25H26Cl2N2S
Molecular Weight457.47 g/mol
Exact Mass456.12
IUPAC Name4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline
SMILESC=CCc1cc(C(c2cccs2)c2cc(CC=C)c(N)c(C)c2Cl)c(Cl)c(C)c1N
InChIInChI=1S/C25H26Cl2N2S/c1-5-8-16-12-18(22(26)14(3)24(16)28)21(20-10-7-11-30-20)19-13-17(9-6-2)25(29)15(4)23(19)27/h5-7,10-13,21H,1-2,8-9,28-29H2,3-4H3
InChIKeyKBYZDCXXGBSDQN-UHFFFAOYSA-N
XLogP7.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline?
The IUPAC name of 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline (CID 91149444) is 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline.
What is the SMILES notation for 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline?
The canonical SMILES for 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline is C=CCc1cc(C(c2cccs2)c2cc(CC=C)c(N)c(C)c2Cl)c(Cl)c(C)c1N.
What is the InChIKey of 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline?
The InChIKey is KBYZDCXXGBSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2S/c1-5-8-16-12-18(22(26)14(3)24(16)28)21(20-10-7-11-30-20)19-13-17(9-6-2)25(29)15(4)23(19)27/h5-7,10-13,21H,1-2,8-9,28-29H2,3-4H3.
What are the key properties of 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline?
4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline has a molecular weight of 457.47 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-chloro-3-methyl-5-prop-2-enylphenyl)-thiophen-2-ylmethyl]-3-chloro-2-methyl-6-prop-2-enylaniline is sourced from PubChem (CID 91149444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).