2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline

C16H20ClN — CID 155017012

IUPAC2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline
SMILESC=C(C)/C(=C\C=C/C)Nc1c(C)ccc(C)c1Cl
InChIInChI=1S/C16H20ClN/c1-6-7-8-14(11(2)3)18-16-13(5)10-9-12(4)15(16)17/h6-10,18H,2H2,1,3-5H3/b7-6-,14-8+
InChIKeyCSEPBRXJJTXQSC-BHWOWGIZSA-N
MW261.80 g/mol
LogP5.40
Rot. Bonds4

About 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline

2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline (PubChem CID 155017012) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline
PubChem CID155017012
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline
SMILESC=C(C)/C(=C\C=C/C)Nc1c(C)ccc(C)c1Cl
InChIInChI=1S/C16H20ClN/c1-6-7-8-14(11(2)3)18-16-13(5)10-9-12(4)15(16)17/h6-10,18H,2H2,1,3-5H3/b7-6-,14-8+
InChIKeyCSEPBRXJJTXQSC-BHWOWGIZSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.80
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline?
The IUPAC name of 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline (CID 155017012) is 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline.
What is the SMILES notation for 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline?
The canonical SMILES for 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline is C=C(C)/C(=C\C=C/C)Nc1c(C)ccc(C)c1Cl.
What is the InChIKey of 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline?
The InChIKey is CSEPBRXJJTXQSC-BHWOWGIZSA-N. The full InChI is InChI=1S/C16H20ClN/c1-6-7-8-14(11(2)3)18-16-13(5)10-9-12(4)15(16)17/h6-10,18H,2H2,1,3-5H3/b7-6-,14-8+.
What are the key properties of 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline?
2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline has a molecular weight of 261.80 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline is sourced from PubChem (CID 155017012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).