N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine

C11H16N2 — CID 143711834

IUPACN,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine
SMILESC=CCC1=C(NC)N=CC(C)=CC1
InChIInChI=1S/C11H16N2/c1-4-5-10-7-6-9(2)8-13-11(10)12-3/h4,6,8,12H,1,5,7H2,2-3H3
InChIKeyPGHPDALUKAWVFX-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.41
Rot. Bonds3

About N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine

N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine (PubChem CID 143711834) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine.

Molecular Properties

Compound NameN,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine
PubChem CID143711834
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine
SMILESC=CCC1=C(NC)N=CC(C)=CC1
InChIInChI=1S/C11H16N2/c1-4-5-10-7-6-9(2)8-13-11(10)12-3/h4,6,8,12H,1,5,7H2,2-3H3
InChIKeyPGHPDALUKAWVFX-UHFFFAOYSA-N
XLogP2.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl-[2-methyl-1-(methylamino)hexa-1,4-dienyl]-propylideneazanium
CID 123459753
(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine
CID 130223834
3-ethyl-6-propan-2-yl-4H-azepin-2-amine
CID 134485382
CID 141844044
CID 141844044
ethane;2-ethyl-N-methyl-1-[(Z)-prop-2-enylideneamino]but-1-en-1-amine
CID 141904448
(2Z)-5-methyl-2-(4-methylcyclohepta-2,4,6-trien-1-ylidene)-1H-pyrimidine
CID 141985325
(E)-1-[(Z)-[(Z)-but-2-enylidene]amino]-N,2-dimethylbut-1-en-1-amine
CID 142119780
7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen
CID 142302262
(E)-N-methyl-1-[(Z)-[(Z)-2-methylbut-2-enylidene]amino]pent-1-en-1-amine
CID 143093208
3-ethenyl-N,6,6-trimethylazepin-2-amine
CID 143533139
ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine
CID 143712104
(1E,3Z)-N,2-dimethyl-1-[(Z)-propylideneamino]hexa-1,3-dien-1-amine
CID 143838514

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?
The IUPAC name of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine (CID 143711834) is N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine.
What is the SMILES notation for N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?
The canonical SMILES for N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine is C=CCC1=C(NC)N=CC(C)=CC1.
What is the InChIKey of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?
The InChIKey is PGHPDALUKAWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-4-5-10-7-6-9(2)8-13-11(10)12-3/h4,6,8,12H,1,5,7H2,2-3H3.
What are the key properties of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?
N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine has a molecular weight of 176.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine is sourced from PubChem (CID 143711834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).