N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H19N3 — CID 6060513

IUPACN-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC/C(=N/NC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C14H19N3/c1-12(13-8-4-2-5-9-13)16-17-14-10-6-3-7-11-15-14/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,17)/b16-12-
InChIKeyVROKIYNHZIGYPW-VBKFSLOCSA-N
MW229.33 g/mol
LogP2.97
Rot. Bonds2

About N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 6060513) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID6060513
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC NameN-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC/C(=N/NC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C14H19N3/c1-12(13-8-4-2-5-9-13)16-17-14-10-6-3-7-11-15-14/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,17)/b16-12-
InChIKeyVROKIYNHZIGYPW-VBKFSLOCSA-N
XLogP2.97
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 6060513) is N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C/C(=N/NC1=NCCCCC1)c1ccccc1.
What is the InChIKey of N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VROKIYNHZIGYPW-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H19N3/c1-12(13-8-4-2-5-9-13)16-17-14-10-6-3-7-11-15-14/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,17)/b16-12-.
What are the key properties of N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 229.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-phenylethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 6060513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).