N,N-bis(prop-2-enyl)-3H-azepin-2-amine

C12H16N2 — CID 70631115

IUPACN,N-bis(prop-2-enyl)-3H-azepin-2-amine
SMILESC=CCN(CC=C)C1=NC=CC=CC1
InChIInChI=1S/C12H16N2/c1-3-10-14(11-4-2)12-8-6-5-7-9-13-12/h3-7,9H,1-2,8,10-11H2
InChIKeyBGYLNEWLUGXHHQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.53
Rot. Bonds4

About N,N-bis(prop-2-enyl)-3H-azepin-2-amine

N,N-bis(prop-2-enyl)-3H-azepin-2-amine (PubChem CID 70631115) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N,N-bis(prop-2-enyl)-3H-azepin-2-amine.

Molecular Properties

Compound NameN,N-bis(prop-2-enyl)-3H-azepin-2-amine
PubChem CID70631115
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN,N-bis(prop-2-enyl)-3H-azepin-2-amine
SMILESC=CCN(CC=C)C1=NC=CC=CC1
InChIInChI=1S/C12H16N2/c1-3-10-14(11-4-2)12-8-6-5-7-9-13-12/h3-7,9H,1-2,8,10-11H2
InChIKeyBGYLNEWLUGXHHQ-UHFFFAOYSA-N
XLogP2.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-enyl)-3H-azepin-2-amine?
The IUPAC name of N,N-bis(prop-2-enyl)-3H-azepin-2-amine (CID 70631115) is N,N-bis(prop-2-enyl)-3H-azepin-2-amine.
What is the SMILES notation for N,N-bis(prop-2-enyl)-3H-azepin-2-amine?
The canonical SMILES for N,N-bis(prop-2-enyl)-3H-azepin-2-amine is C=CCN(CC=C)C1=NC=CC=CC1.
What is the InChIKey of N,N-bis(prop-2-enyl)-3H-azepin-2-amine?
The InChIKey is BGYLNEWLUGXHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-10-14(11-4-2)12-8-6-5-7-9-13-12/h3-7,9H,1-2,8,10-11H2.
What are the key properties of N,N-bis(prop-2-enyl)-3H-azepin-2-amine?
N,N-bis(prop-2-enyl)-3H-azepin-2-amine has a molecular weight of 188.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-enyl)-3H-azepin-2-amine is sourced from PubChem (CID 70631115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).