(2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine

C19H33N3 — CID 155275260

IUPAC(2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine
SMILESC=NC1=CC(CCCCN)=CCC1/C=C(\CN)CCCCC
InChIInChI=1S/C19H33N3/c1-3-4-5-9-17(15-21)13-18-11-10-16(8-6-7-12-20)14-19(18)22-2/h10,13-14,18H,2-9,11-12,15,20-21H2,1H3/b17-13-
InChIKeyRTPSKVHMSQNQGA-LGMDPLHJSA-N
MW303.49 g/mol
LogP4.11
Rot. Bonds11

About (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine

(2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine (PubChem CID 155275260) has the molecular formula C19H33N3 and a molecular weight of 303.49 g/mol. Its IUPAC name is (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine.

Molecular Properties

Compound Name(2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine
PubChem CID155275260
Molecular FormulaC19H33N3
Molecular Weight303.49 g/mol
Exact Mass303.27
IUPAC Name(2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine
SMILESC=NC1=CC(CCCCN)=CCC1/C=C(\CN)CCCCC
InChIInChI=1S/C19H33N3/c1-3-4-5-9-17(15-21)13-18-11-10-16(8-6-7-12-20)14-19(18)22-2/h10,13-14,18H,2-9,11-12,15,20-21H2,1H3/b17-13-
InChIKeyRTPSKVHMSQNQGA-LGMDPLHJSA-N
XLogP4.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine?
The IUPAC name of (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine (CID 155275260) is (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine.
What is the SMILES notation for (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine?
The canonical SMILES for (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine is C=NC1=CC(CCCCN)=CCC1/C=C(\CN)CCCCC.
What is the InChIKey of (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine?
The InChIKey is RTPSKVHMSQNQGA-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H33N3/c1-3-4-5-9-17(15-21)13-18-11-10-16(8-6-7-12-20)14-19(18)22-2/h10,13-14,18H,2-9,11-12,15,20-21H2,1H3/b17-13-.
What are the key properties of (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine?
(2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine has a molecular weight of 303.49 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(4-aminobutyl)-2-(methylideneamino)cyclohexa-2,4-dien-1-yl]methylidene]heptan-1-amine is sourced from PubChem (CID 155275260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).