(1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine

C20H27ClN2 — CID 142119425

IUPAC(1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine
SMILESC/C=C/c1cc(Cl)ccc1C(C/C=C\C=C/N)C1CCNCC1
InChIInChI=1S/C20H27ClN2/c1-2-6-17-15-18(21)8-9-20(17)19(7-4-3-5-12-22)16-10-13-23-14-11-16/h2-6,8-9,12,15-16,19,23H,7,10-11,13-14,22H2,1H3/b4-3-,6-2+,12-5-
InChIKeyMPIVYLQXCQCNPU-OTZGBBCOSA-N
MW330.90 g/mol
LogP4.88
Rot. Bonds6

About (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine

(1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine (PubChem CID 142119425) has the molecular formula C20H27ClN2 and a molecular weight of 330.90 g/mol. Its IUPAC name is (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine
PubChem CID142119425
Molecular FormulaC20H27ClN2
Molecular Weight330.90 g/mol
Exact Mass330.19
IUPAC Name(1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine
SMILESC/C=C/c1cc(Cl)ccc1C(C/C=C\C=C/N)C1CCNCC1
InChIInChI=1S/C20H27ClN2/c1-2-6-17-15-18(21)8-9-20(17)19(7-4-3-5-12-22)16-10-13-23-14-11-16/h2-6,8-9,12,15-16,19,23H,7,10-11,13-14,22H2,1H3/b4-3-,6-2+,12-5-
InChIKeyMPIVYLQXCQCNPU-OTZGBBCOSA-N
XLogP4.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine (CID 142119425) is (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine is C/C=C/c1cc(Cl)ccc1C(C/C=C\C=C/N)C1CCNCC1.
What is the InChIKey of (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine?
The InChIKey is MPIVYLQXCQCNPU-OTZGBBCOSA-N. The full InChI is InChI=1S/C20H27ClN2/c1-2-6-17-15-18(21)8-9-20(17)19(7-4-3-5-12-22)16-10-13-23-14-11-16/h2-6,8-9,12,15-16,19,23H,7,10-11,13-14,22H2,1H3/b4-3-,6-2+,12-5-.
What are the key properties of (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine?
(1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine has a molecular weight of 330.90 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-6-[4-chloro-2-[(E)-prop-1-enyl]phenyl]-6-piperidin-4-ylhexa-1,3-dien-1-amine is sourced from PubChem (CID 142119425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).