(E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine

C25H29N — CID 162735003

IUPAC(E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine
SMILESC=C(C)/C(=C\C=C(/C)c1cccc(-c2cccc(C/C=C/N)c2)c1)CC
InChIInChI=1S/C25H29N/c1-5-22(19(2)3)15-14-20(4)23-11-7-13-25(18-23)24-12-6-9-21(17-24)10-8-16-26/h6-9,11-18H,2,5,10,26H2,1,3-4H3/b16-8+,20-14+,22-15-
InChIKeyNSQSKFQHJQYPSA-WOHBTGFVSA-N
MW343.51 g/mol
LogP6.68
Rot. Bonds7

About (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine

(E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine (PubChem CID 162735003) has the molecular formula C25H29N and a molecular weight of 343.51 g/mol. Its IUPAC name is (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine
PubChem CID162735003
Molecular FormulaC25H29N
Molecular Weight343.51 g/mol
Exact Mass343.23
IUPAC Name(E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine
SMILESC=C(C)/C(=C\C=C(/C)c1cccc(-c2cccc(C/C=C/N)c2)c1)CC
InChIInChI=1S/C25H29N/c1-5-22(19(2)3)15-14-20(4)23-11-7-13-25(18-23)24-12-6-9-21(17-24)10-8-16-26/h6-9,11-18H,2,5,10,26H2,1,3-4H3/b16-8+,20-14+,22-15-
InChIKeyNSQSKFQHJQYPSA-WOHBTGFVSA-N
XLogP6.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.68
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 (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine?
The IUPAC name of (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine (CID 162735003) is (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine.
What is the SMILES notation for (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine?
The canonical SMILES for (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine is C=C(C)/C(=C\C=C(/C)c1cccc(-c2cccc(C/C=C/N)c2)c1)CC.
What is the InChIKey of (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine?
The InChIKey is NSQSKFQHJQYPSA-WOHBTGFVSA-N. The full InChI is InChI=1S/C25H29N/c1-5-22(19(2)3)15-14-20(4)23-11-7-13-25(18-23)24-12-6-9-21(17-24)10-8-16-26/h6-9,11-18H,2,5,10,26H2,1,3-4H3/b16-8+,20-14+,22-15-.
What are the key properties of (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine?
(E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine has a molecular weight of 343.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-2-yl]phenyl]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 162735003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).