N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C15H22N4 — CID 2314093

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCN(C)c1ccc(C=NNC2=NCCCCC2)cc1
InChIInChI=1S/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)
InChIKeyPYPGYVUQGHHCMR-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.65
Rot. Bonds3

About N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2314093) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2314093
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCN(C)c1ccc(C=NNC2=NCCCCC2)cc1
InChIInChI=1S/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)
InChIKeyPYPGYVUQGHHCMR-UHFFFAOYSA-N
XLogP2.65
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2314093) is N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CN(C)c1ccc(C=NNC2=NCCCCC2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PYPGYVUQGHHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 258.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2314093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).