(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine

C19H30N2 — CID 130458657

IUPAC(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine
SMILESC=C(NCC1=CC=CC1)/C(=C(C)/N=C(\C)CC)C(C)CC
InChIInChI=1S/C19H30N2/c1-7-14(3)19(17(6)21-15(4)8-2)16(5)20-13-18-11-9-10-12-18/h9-11,14,20H,5,7-8,12-13H2,1-4,6H3/b19-17+,21-15+
InChIKeyICGMPSFSVHUKNR-YWSRGFTRSA-N
MW286.46 g/mol
LogP5.17
Rot. Bonds8

About (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine

(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine (PubChem CID 130458657) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine.

Molecular Properties

Compound Name(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine
PubChem CID130458657
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine
SMILESC=C(NCC1=CC=CC1)/C(=C(C)/N=C(\C)CC)C(C)CC
InChIInChI=1S/C19H30N2/c1-7-14(3)19(17(6)21-15(4)8-2)16(5)20-13-18-11-9-10-12-18/h9-11,14,20H,5,7-8,12-13H2,1-4,6H3/b19-17+,21-15+
InChIKeyICGMPSFSVHUKNR-YWSRGFTRSA-N
XLogP5.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine?
The IUPAC name of (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine (CID 130458657) is (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine.
What is the SMILES notation for (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine?
The canonical SMILES for (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine is C=C(NCC1=CC=CC1)/C(=C(C)/N=C(\C)CC)C(C)CC.
What is the InChIKey of (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine?
The InChIKey is ICGMPSFSVHUKNR-YWSRGFTRSA-N. The full InChI is InChI=1S/C19H30N2/c1-7-14(3)19(17(6)21-15(4)8-2)16(5)20-13-18-11-9-10-12-18/h9-11,14,20H,5,7-8,12-13H2,1-4,6H3/b19-17+,21-15+.
What are the key properties of (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine?
(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine has a molecular weight of 286.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine is sourced from PubChem (CID 130458657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).