(3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine

C14H17N3 — CID 137417631

IUPAC(3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine
SMILESC[C@@H]1C=CC=N/C(=c2\ccc(N)c\c2=C\N)C1
InChIInChI=1S/C14H17N3/c1-10-3-2-6-17-14(7-10)13-5-4-12(16)8-11(13)9-15/h2-6,8-10H,7,15-16H2,1H3/b11-9-,14-13+/t10-/m1/s1
InChIKeyBGLNLBQQPJOYNR-FDCCNIJDSA-N
MW227.31 g/mol
LogP0.74
Rot. Bonds

About (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine

(3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine (PubChem CID 137417631) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine
PubChem CID137417631
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name(3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine
SMILESC[C@@H]1C=CC=N/C(=c2\ccc(N)c\c2=C\N)C1
InChIInChI=1S/C14H17N3/c1-10-3-2-6-17-14(7-10)13-5-4-12(16)8-11(13)9-15/h2-6,8-10H,7,15-16H2,1H3/b11-9-,14-13+/t10-/m1/s1
InChIKeyBGLNLBQQPJOYNR-FDCCNIJDSA-N
XLogP0.74
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine?
The IUPAC name of (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine (CID 137417631) is (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine is C[C@@H]1C=CC=N/C(=c2\ccc(N)c\c2=C\N)C1.
What is the InChIKey of (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine?
The InChIKey is BGLNLBQQPJOYNR-FDCCNIJDSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-3-2-6-17-14(7-10)13-5-4-12(16)8-11(13)9-15/h2-6,8-10H,7,15-16H2,1H3/b11-9-,14-13+/t10-/m1/s1.
What are the key properties of (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine?
(3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine has a molecular weight of 227.31 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3-(aminomethylidene)-4-[(4S)-4-methyl-3,4-dihydroazepin-2-ylidene]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 137417631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).