2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene

C27H35NS — CID 144794826

IUPAC2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene
SMILESC=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc2c(c1)C(=C)CCCC2
InChIInChI=1S/C15H18S.C12H17N/c1-11-6-4-5-7-13-8-9-14(10-15(11)13)12(2)16-3;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h8-10H,1-2,4-7H2,3H3;6-7H,1,5,13H2,2-4H3
InChIKeyYZWRYHJFAFWYIP-UHFFFAOYSA-N
MW405.65 g/mol
LogP7.76
Rot. Bonds4

About 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene

2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene (PubChem CID 144794826) has the molecular formula C27H35NS and a molecular weight of 405.65 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene
PubChem CID144794826
Molecular FormulaC27H35NS
Molecular Weight405.65 g/mol
Exact Mass405.25
IUPAC Name2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene
SMILESC=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc2c(c1)C(=C)CCCC2
InChIInChI=1S/C15H18S.C12H17N/c1-11-6-4-5-7-13-8-9-14(10-15(11)13)12(2)16-3;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h8-10H,1-2,4-7H2,3H3;6-7H,1,5,13H2,2-4H3
InChIKeyYZWRYHJFAFWYIP-UHFFFAOYSA-N
XLogP7.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene (CID 144794826) is 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene is C=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc2c(c1)C(=C)CCCC2.
What is the InChIKey of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is YZWRYHJFAFWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18S.C12H17N/c1-11-6-4-5-7-13-8-9-14(10-15(11)13)12(2)16-3;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h8-10H,1-2,4-7H2,3H3;6-7H,1,5,13H2,2-4H3.
What are the key properties of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene?
2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 405.65 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;5-methylidene-3-(1-methylsulfanylethenyl)-6,7,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 144794826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).